Ca7MgMn8O20
高熵材料 HEAMP-ID: mp-1076897 · 空间群: P1 (#1)
基础信息
化学式
Ca7MgMn8O20
MP-ID
mp-1076897
元素数
4
位点数
144
密度
3.8833
g/cm³
体积
1,820.49
ų
晶胞参数 a
10.9296
Å
晶胞参数 b
11.1780
Å
晶胞参数 c
16.8629
Å
α 角
109.15
°
β 角
109.37
°
γ 角
90.40
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.88 | 7.4508 | 33.5 | (0,0,2) |
| 16.94 | 5.2352 | 3.9 | (0,2,0) |
| 16.95 | 5.2307 | 5.0 | (0,2,-2) |
| 22.68 | 3.9207 | 15.4 | (2,-2,0) |
| 22.84 | 3.8938 | 16.7 | (2,2,-2) |
| 23.89 | 3.7254 | 17.9 | (0,0,4) |
| 23.95 | 3.7152 | 9.3 | (0,2,2) |
| 23.98 | 3.7103 | 10.4 | (0,2,-4) |
| 25.58 | 3.4825 | 2.1 | (2,-2,-2) |
| 25.74 | 3.4610 | 1.8 | (2,2,-4) |
| 25.77 | 3.4569 | 4.9 | (2,-2,2) |
| 25.89 | 3.4410 | 4.2 | (2,2,0) |
| 32.03 | 2.7944 | 83.2 | (0,4,-2) |
| 32.78 | 2.7322 | 100.0 | (4,0,-2) |
| 33.02 | 2.7128 | 56.4 | (2,-2,-4) |
| 33.16 | 2.7014 | 54.2 | (2,2,-6) |
| 33.32 | 2.6886 | 50.8 | (2,-2,4) |
| 33.41 | 2.6824 | 50.3 | (2,2,2) |
| 34.07 | 2.6312 | 10.5 | (0,2,4) |
| 34.11 | 2.6283 | 9.0 | (0,2,-6) |
| 34.85 | 2.5745 | 1.9 | (4,0,-4) |
| 36.17 | 2.4836 | 2.0 | (0,0,6) |
| 36.48 | 2.4632 | 2.1 | (2,-4,0) |
| 36.55 | 2.4582 | 1.5 | (2,-4,2) |
能量属性
形成能/原子
-2.52802
eV/atom
能量/原子
-7.74816
eV/atom
凸包距离
0.0957
eV/atom
未修正能量
-6.9958
eV/atom
体积/原子
12.64
ų
c/a 比
1.5429
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
128.0000
μB
磁有序
FM
磁性位点数
32
磁化强度/体积
0.070310
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.556
元素家族
Metalloid-Nonmetal
溶质分数
0.444
间隙分数
0.000
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0788
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.9688
J/mol·K
Ω 参数
4.1961
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
52.177%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0808
越小混合越稳定
VEC
4.222
价电子浓度，影响相稳定性
混合焓 ΔH_mix
1.305
kJ/mol 且负值为放热混合
熵归一化
0.7782
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1076897
参考引用
The crystal structure and related material properties of Ca7MgMn8O20 were obtained from the Materials Project database (MP-ID: mp-1076897, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ca7MgMn8O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92957408
_cell_length_b 11.17798503
_cell_length_c 16.86291753
_cell_angle_alpha 109.14572898
_cell_angle_beta 109.37134065
_cell_angle_gamma 90.39511227
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca7MgMn8O20
_chemical_formula_sum 'Ca28 Mg4 Mn32 O80'
_cell_volume 1820.49077613
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.30619749 0.06272231 0.60561657 1.0
Ca Ca1 1 0.30838539 0.56270045 0.60711907 1.0
Ca Ca2 1 0.80602726 0.06211620 0.60630077 1.0
Ca Ca3 1 0.80386493 0.56446164 0.10708316 1.0
Ca Ca4 1 0.80706017 0.56375805 0.60826582 1.0
Ca Ca5 1 0.19386577 0.43311727 0.38863685 1.0
Ca Ca6 1 0.20502874 0.43815584 0.89701768 1.0
Ca Ca7 1 0.19402163 0.93602005 0.38779604 1.0
Ca Ca8 1 0.20564919 0.93846864 0.89675434 1.0
Ca Ca9 1 0.69288866 0.43502256 0.38976820 1.0
Ca Ca10 1 0.70046343 0.43423615 0.89478193 1.0
Ca Ca11 1 0.69147989 0.93542398 0.38999699 1.0
Ca Ca12 1 0.70117209 0.93737965 0.89512032 1.0
Ca Ca13 1 0.05173892 0.29171577 0.11018851 1.0
Ca Ca14 1 0.05331519 0.29185919 0.60611440 1.0
Ca Ca15 1 0.05390660 0.79291372 0.60867558 1.0
Ca Ca16 1 0.55273886 0.29391064 0.10815754 1.0
Ca Ca17 1 0.55457953 0.29209899 0.60609278 1.0
Ca Ca18 1 0.55501775 0.79258779 0.10862708 1.0
Ca Ca19 1 0.55544060 0.79117509 0.60738099 1.0
Ca Ca20 1 0.44640999 0.20442904 0.38663403 1.0
Ca Ca21 1 0.45183027 0.20833972 0.89293237 1.0
Ca Ca22 1 0.44574075 0.70665098 0.38707588 1.0
Ca Ca23 1 0.45055979 0.70380065 0.89025888 1.0
Ca Ca24 1 0.94854926 0.20542999 0.38829528 1.0
Ca Ca25 1 0.95029722 0.20495636 0.89467120 1.0
Ca Ca26 1 0.94935853 0.70853092 0.39121438 1.0
Ca Ca27 1 0.95541460 0.70332771 0.89612262 1.0
Mg Mg28 1 0.28430770 0.07266205 0.11434738 1.0
Mg Mg29 1 0.28539565 0.57329319 0.11072707 1.0
Mg Mg30 1 0.78089233 0.07779618 0.11388485 1.0
Mg Mg31 1 0.03284229 0.79346569 0.11466191 1.0
Mn Mn32 1 0.01336584 0.99537683 0.00405191 1.0
Mn Mn33 1 0.00446110 0.99718496 0.49744164 1.0
Mn Mn34 1 0.01122567 0.50264988 0.00366486 1.0
Mn Mn35 1 0.00600361 0.49861771 0.49810843 1.0
Mn Mn36 1 0.50931999 0.00090793 0.00271036 1.0
Mn Mn37 1 0.50308340 0.99662245 0.49674099 1.0
Mn Mn38 1 0.50758405 0.50330712 0.00270948 1.0
Mn Mn39 1 0.50558989 0.49808048 0.49715240 1.0
Mn Mn40 1 0.26214006 0.25028118 0.00596331 1.0
Mn Mn41 1 0.25443893 0.24884017 0.49848460 1.0
Mn Mn42 1 0.26374749 0.75137149 0.00590340 1.0
Mn Mn43 1 0.25705647 0.74820390 0.50003950 1.0
Mn Mn44 1 0.75981475 0.24505791 0.00247649 1.0
Mn Mn45 1 0.75369795 0.24889157 0.49847277 1.0
Mn Mn46 1 0.76423238 0.75392293 0.00385950 1.0
Mn Mn47 1 0.75459566 0.74743282 0.49847541 1.0
Mn Mn48 1 0.09667539 0.08975000 0.24191495 1.0
Mn Mn49 1 0.10682155 0.10019261 0.75228562 1.0
Mn Mn50 1 0.10737453 0.60379596 0.24847202 1.0
Mn Mn51 1 0.11158973 0.59373584 0.75238403 1.0
Mn Mn52 1 0.59575056 0.09450515 0.24448805 1.0
Mn Mn53 1 0.60916494 0.09684435 0.75016881 1.0
Mn Mn54 1 0.59561585 0.59506141 0.24453388 1.0
Mn Mn55 1 0.61492724 0.59207105 0.75210793 1.0
Mn Mn56 1 0.35393898 0.40653828 0.24354212 1.0
Mn Mn57 1 0.35640088 0.40157560 0.75012000 1.0
Mn Mn58 1 0.34463028 0.90025600 0.23811785 1.0
Mn Mn59 1 0.36006757 0.90933358 0.75123407 1.0
Mn Mn60 1 0.85851942 0.40703661 0.24801287 1.0
Mn Mn61 1 0.85982796 0.39973142 0.75195920 1.0
Mn Mn62 1 0.85670530 0.91358414 0.24587542 1.0
Mn Mn63 1 0.86270999 0.90712645 0.75309562 1.0
O O64 1 0.12355747 0.11934974 0.48734547 1.0
O O65 1 0.12784026 0.11343473 0.98775184 1.0
O O66 1 0.12299812 0.61674142 0.48125430 1.0
O O67 1 0.13362243 0.61503937 0.98762657 1.0
O O68 1 0.62191196 0.11795204 0.48599651 1.0
O O69 1 0.62535360 0.11490750 0.98326571 1.0
O O70 1 0.62243430 0.61702004 0.48293431 1.0
O O71 1 0.62727321 0.62122085 0.98535056 1.0
O O72 1 0.15101135 0.39302213 0.03199210 1.0
O O73 1 0.13801747 0.37922679 0.51505499 1.0
O O74 1 0.15732220 0.88727407 0.03626335 1.0
O O75 1 0.13822731 0.87785171 0.51494443 1.0
O O76 1 0.63316334 0.37933990 0.01258533 1.0
O O77 1 0.63805758 0.37969203 0.51550074 1.0
O O78 1 0.65407194 0.89495041 0.02546757 1.0
O O79 1 0.63710653 0.87829184 0.51356557 1.0
O O80 1 0.37066924 0.11629772 0.48474075 1.0
O O81 1 0.37985323 0.12117150 0.98125919 1.0
O O82 1 0.37146552 0.61366256 0.48064716 1.0
O O83 1 0.37845757 0.62066169 0.97896310 1.0
O O84 1 0.86988588 0.11670659 0.48319064 1.0
O O85 1 0.88093157 0.10718347 0.98573403 1.0
O O86 1 0.87006518 0.61417501 0.47934508 1.0
O O87 1 0.87834182 0.61256536 0.98532949 1.0
O O88 1 0.38823000 0.39770443 0.02241445 1.0
O O89 1 0.38386300 0.37910482 0.50891139 1.0
O O90 1 0.39545028 0.89791874 0.02705201 1.0
O O91 1 0.38579806 0.88136227 0.51322117 1.0
O O92 1 0.89024131 0.38201507 0.01938996 1.0
O O93 1 0.88424177 0.38048061 0.51001210 1.0
O O94 1 0.90984424 0.88093367 0.03000325 1.0
O O95 1 0.88257809 0.87938254 0.50808165 1.0
O O96 1 0.10301088 0.10393851 0.13554142 1.0
O O97 1 0.07466422 0.09343519 0.63288335 1.0
O O98 1 0.08741376 0.61768909 0.13468918 1.0
O O99 1 0.07862889 0.59679551 0.62929120 1.0
O O100 1 0.60032179 0.10332086 0.13501328 1.0
O O101 1 0.57770073 0.09346452 0.63188518 1.0
O O102 1 0.59607450 0.59825260 0.13348959 1.0
O O103 1 0.57939650 0.59529945 0.62907181 1.0
O O104 1 0.45138131 0.40056664 0.36610901 1.0
O O105 1 0.44346356 0.40429556 0.86852699 1.0
O O106 1 0.44206408 0.90494576 0.36541377 1.0
O O107 1 0.44897329 0.89876616 0.87303724 1.0
O O108 1 0.95217421 0.39862343 0.36812686 1.0
O O109 1 0.95104938 0.40222912 0.87076710 1.0
O O110 1 0.95333294 0.90437648 0.36681872 1.0
O O111 1 0.95794458 0.89593502 0.87506473 1.0
O O112 1 0.34199452 0.26118991 0.13147088 1.0
O O113 1 0.33148228 0.28760933 0.63305873 1.0
O O114 1 0.35047525 0.75764829 0.13095601 1.0
O O115 1 0.33413143 0.77980808 0.63058214 1.0
O O116 1 0.83136069 0.26654586 0.13072510 1.0
O O117 1 0.83139839 0.28678776 0.63352730 1.0
O O118 1 0.84640589 0.77639783 0.13294080 1.0
O O119 1 0.83572697 0.78151017 0.63022050 1.0
O O120 1 0.18378396 0.20424947 0.36323066 1.0
O O121 1 0.19214862 0.21780643 0.87162387 1.0
O O122 1 0.19603120 0.71610396 0.36632016 1.0
O O123 1 0.19851426 0.72426480 0.87490527 1.0
O O124 1 0.67886678 0.20992832 0.36340445 1.0
O O125 1 0.70163099 0.21125006 0.86832077 1.0
O O126 1 0.67850673 0.71182670 0.36274992 1.0
O O127 1 0.70711872 0.72343061 0.87380883 1.0
O O128 1 0.40772297 0.07617484 0.23597342 1.0
O O129 1 0.42592547 0.08292122 0.75019632 1.0
O O130 1 0.40751296 0.57951860 0.23488924 1.0
O O131 1 0.42430493 0.56403096 0.75005958 1.0
O O132 1 0.90921886 0.08407483 0.23529139 1.0
O O133 1 0.92289245 0.08267686 0.75132440 1.0
O O134 1 0.92789971 0.57912975 0.24862634 1.0
O O135 1 0.92246933 0.56355108 0.75146849 1.0
O O136 1 0.16943216 0.43680810 0.24823478 1.0
O O137 1 0.17457107 0.41857407 0.75061724 1.0
O O138 1 0.15229372 0.92025522 0.23703893 1.0
O O139 1 0.17255066 0.93791681 0.75202174 1.0
O O140 1 0.67101470 0.43899154 0.24870483 1.0
O O141 1 0.67568305 0.41672772 0.75144265 1.0
O O142 1 0.67081240 0.93910377 0.24945970 1.0
O O143 1 0.67312058 0.93419831 0.75099337 1.0
