Ca9LaTi4Mn6O30
高熵材料 HEAMP-ID: mp-744380 · 空间群: P1 (#1)
基础信息
化学式
Ca9LaTi4Mn6O30
MP-ID
mp-744380
元素数
5
位点数
100
密度
4.4255
g/cm³
体积
1,126.17
ų
晶胞参数 a
5.3954
Å
晶胞参数 b
5.4418
Å
晶胞参数 c
38.3564
Å
α 角
90.05
°
β 角
90.00
°
γ 角
89.90
°
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 |
|---|---|---|---|
| 2.30 | 38.3564 | 1.1 | (0,0,1) |
| 4.61 | 19.1782 | 82.9 | (0,0,2) |
| 9.22 | 9.5891 | 18.1 | (0,0,4) |
| 13.85 | 6.3927 | 7.0 | (0,0,6) |
| 16.29 | 5.4418 | 1.1 | (0,1,0) |
| 16.45 | 5.3885 | 5.9 | (0,1,-1) |
| 16.46 | 5.3871 | 5.9 | (0,1,1) |
| 16.59 | 5.3429 | 6.0 | (1,0,-1) |
| 16.59 | 5.3428 | 6.0 | (1,0,1) |
| 17.71 | 5.0088 | 5.0 | (0,1,-3) |
| 17.72 | 5.0054 | 5.0 | (0,1,3) |
| 17.84 | 4.9710 | 5.0 | (1,0,-3) |
| 17.84 | 4.9708 | 4.9 | (1,0,3) |
| 18.51 | 4.7946 | 3.4 | (0,0,8) |
| 20.00 | 4.4404 | 3.9 | (0,1,-5) |
| 20.01 | 4.4365 | 3.9 | (0,1,5) |
| 20.12 | 4.4133 | 4.7 | (1,0,-5) |
| 20.12 | 4.4131 | 4.1 | (1,0,5) |
| 23.02 | 3.8630 | 2.9 | (0,1,-7) |
| 23.05 | 3.8594 | 2.8 | (0,1,7) |
| 23.13 | 3.8446 | 2.9 | (1,0,-7) |
| 23.14 | 3.8444 | 2.9 | (1,0,7) |
| 23.19 | 3.8356 | 7.0 | (0,0,10) |
| 23.19 | 3.8349 | 9.1 | (1,1,0) |
能量属性
形成能/原子
-2.98163
eV/atom
能量/原子
-8.14122
eV/atom
凸包距离
0.0310
eV/atom
未修正能量
-7.5289
eV/atom
体积/原子
11.26
ų
c/a 比
7.1091
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
38.0031
μB
磁有序
FM
磁性位点数
12
磁化强度/体积
0.033750
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1499
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.5602
J/mol·K
Ω 参数
0.1510
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.330%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0727
越小混合越稳定
VEC
3.980
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-37.664
kJ/mol 且负值为放热混合
熵归一化
0.7145
固溶体倾向
0
相趋势
AM
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-744380
参考引用
The crystal structure and related material properties of Ca9LaTi4Mn6O30 were obtained from the Materials Project database (MP-ID: mp-744380, 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_Ca9LaTi4Mn6O30
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39542936
_cell_length_b 5.44179092
_cell_length_c 38.35644323
_cell_angle_alpha 90.05426059
_cell_angle_beta 90.00295788
_cell_angle_gamma 89.89619849
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca9LaTi4Mn6O30
_chemical_formula_sum 'Ca18 La2 Ti8 Mn12 O60'
_cell_volume 1126.17344761
_cell_formula_units_Z 2
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 0.01309100 0.96568900 0.15027300 1.0
Ca Ca1 1 0.01318100 0.96732300 0.34960800 1.0
Ca Ca2 1 0.01233500 0.96588700 0.55002800 1.0
Ca Ca3 1 0.01337200 0.96595300 0.74982700 1.0
Ca Ca4 1 0.49262000 0.45970500 0.34864500 1.0
Ca Ca5 1 0.49176900 0.45904500 0.15011000 1.0
Ca Ca6 1 0.49132100 0.46029000 0.55134000 1.0
Ca Ca7 1 0.49255900 0.45988600 0.75001900 1.0
Ca Ca8 1 0.49167100 0.46402300 0.94842500 1.0
Ca Ca9 1 0.50696300 0.53829500 0.05060200 1.0
Ca Ca10 1 0.50783900 0.54103200 0.24951600 1.0
Ca Ca11 1 0.50744100 0.54006000 0.65031300 1.0
Ca Ca12 1 0.50988600 0.53683500 0.84977700 1.0
Ca Ca13 1 0.98768800 0.03376800 0.05120600 1.0
Ca Ca14 1 0.98646000 0.03461100 0.24976800 1.0
Ca Ca15 1 0.98612400 0.03454700 0.64998900 1.0
Ca Ca16 1 0.98984000 0.03361000 0.45170400 1.0
Ca Ca17 1 0.98799600 0.03721700 0.84880800 1.0
La La18 1 0.00566100 0.97496600 0.94839900 1.0
La La19 1 0.50358500 0.52719500 0.45157800 1.0
Ti Ti20 1 0.99985500 0.49905600 0.00107300 1.0
Ti Ti21 1 0.99896300 0.49991900 0.10058900 1.0
Ti Ti22 1 0.99983100 0.49988700 0.19991200 1.0
Ti Ti23 1 0.00052600 0.50133100 0.29919000 1.0
Ti Ti24 1 0.99936000 0.49928400 0.39868200 1.0
Ti Ti25 1 0.00133000 0.50032700 0.60038500 1.0
Ti Ti26 1 0.99994400 0.49988700 0.70002700 1.0
Ti Ti27 1 0.99912200 0.50196100 0.79971000 1.0
Mn Mn28 1 0.99951400 0.50054100 0.50168000 1.0
Mn Mn29 1 0.00168300 0.49954800 0.89846900 1.0
Mn Mn30 1 0.49995800 0.99927800 0.10024600 1.0
Mn Mn31 1 0.49870500 0.99967300 0.00080900 1.0
Mn Mn32 1 0.49885600 0.00037200 0.29968700 1.0
Mn Mn33 1 0.50026700 0.00012000 0.19993600 1.0
Mn Mn34 1 0.50232700 0.99925700 0.39929200 1.0
Mn Mn35 1 0.50038300 0.00016800 0.50181500 1.0
Mn Mn36 1 0.49934900 0.00020200 0.60058500 1.0
Mn Mn37 1 0.50127400 0.00010800 0.89809600 1.0
Mn Mn38 1 0.50015900 0.00004000 0.70006100 1.0
Mn Mn39 1 0.49960700 0.99966400 0.79954000 1.0
O O40 1 0.07224200 0.48558500 0.04972700 1.0
O O41 1 0.07356700 0.48448300 0.24993600 1.0
O O42 1 0.05938600 0.48767200 0.45082800 1.0
O O43 1 0.07189100 0.48456000 0.64991800 1.0
O O44 1 0.07434900 0.48589100 0.85017600 1.0
O O45 1 0.21936200 0.21717400 0.19169800 1.0
O O46 1 0.22525100 0.22152500 0.39231000 1.0
O O47 1 0.21793000 0.21532000 0.59194700 1.0
O O48 1 0.21812600 0.21588100 0.10805700 1.0
O O49 1 0.21906600 0.21587800 0.79197000 1.0
O O50 1 0.21803800 0.21710900 0.30835800 1.0
O O51 1 0.22404200 0.21951000 0.99256600 1.0
O O52 1 0.22090600 0.22041400 0.50837200 1.0
O O53 1 0.22016300 0.21672800 0.70832200 1.0
O O54 1 0.22363800 0.22296700 0.90695800 1.0
O O55 1 0.28429100 0.71819200 0.10800600 1.0
O O56 1 0.28478600 0.71872100 0.19186900 1.0
O O57 1 0.28317700 0.71997000 0.30805300 1.0
O O58 1 0.28757000 0.71854200 0.39258400 1.0
O O59 1 0.28382100 0.72024500 0.59234700 1.0
O O60 1 0.28766800 0.71433000 0.50816300 1.0
O O61 1 0.28199900 0.72129100 0.99171700 1.0
O O62 1 0.28551000 0.71949500 0.70820100 1.0
O O63 1 0.28489500 0.71915400 0.79176700 1.0
O O64 1 0.28088400 0.72005600 0.90801700 1.0
O O65 1 0.41791800 0.97979600 0.05024100 1.0
O O66 1 0.41641500 0.98164200 0.24987300 1.0
O O67 1 0.41453100 0.98059400 0.65036400 1.0
O O68 1 0.42449300 0.99383800 0.45011600 1.0
O O69 1 0.41762200 0.97889300 0.84892800 1.0
O O70 1 0.58269000 0.01726500 0.34974500 1.0
O O71 1 0.58302600 0.01865200 0.15008400 1.0
O O72 1 0.58247500 0.01775200 0.55108800 1.0
O O73 1 0.58517600 0.01983700 0.74979800 1.0
O O74 1 0.56392800 0.01426400 0.94978600 1.0
O O75 1 0.72016600 0.27667600 0.00763700 1.0
O O76 1 0.71500100 0.28048600 0.09183500 1.0
O O77 1 0.71570300 0.28100400 0.20797900 1.0
O O78 1 0.71336800 0.28221000 0.29199500 1.0
O O79 1 0.72085400 0.27647100 0.40728300 1.0
O O80 1 0.71224000 0.28133200 0.60812000 1.0
O O81 1 0.72311600 0.27748700 0.49304000 1.0
O O82 1 0.71485100 0.28026800 0.69201500 1.0
O O83 1 0.71430600 0.28028800 0.80792200 1.0
O O84 1 0.72126900 0.27966000 0.89159400 1.0
O O85 1 0.77995200 0.78192700 0.09175500 1.0
O O86 1 0.78168600 0.78380100 0.00746000 1.0
O O87 1 0.78104600 0.78319100 0.20816100 1.0
O O88 1 0.77986600 0.78363700 0.29170000 1.0
O O89 1 0.78065400 0.78002600 0.49196600 1.0
O O90 1 0.78032900 0.78375500 0.69185300 1.0
O O91 1 0.77928200 0.78217900 0.40868300 1.0
O O92 1 0.77836000 0.78325900 0.60827600 1.0
O O93 1 0.77996400 0.78325300 0.80795300 1.0
O O94 1 0.78769000 0.78519800 0.89170800 1.0
O O95 1 0.92603100 0.51532800 0.14997400 1.0
O O96 1 0.92687400 0.51746900 0.35039100 1.0
O O97 1 0.92656800 0.51728600 0.54970400 1.0
O O98 1 0.92747500 0.51491400 0.75022800 1.0
O O99 1 0.93009800 0.50511200 0.94915200 1.0
