Ca9LaTi6Mn4O30
高熵材料 HEAMP-ID: mp-706246 · 空间群: P1 (#1)
基础信息
化学式
Ca9LaTi6Mn4O30
MP-ID
mp-706246
元素数
5
位点数
100
密度
4.3399
g/cm³
体积
1,137.58
ų
晶胞参数 a
5.4138
Å
晶胞参数 b
5.4692
Å
晶胞参数 c
38.4201
Å
α 角
89.94
°
β 角
90.05
°
γ 角
89.92
°
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 | 38.4200 | 100.0 | (0,0,1) |
| 4.60 | 19.2100 | 2.3 | (0,0,2) |
| 6.90 | 12.8067 | 18.4 | (0,0,3) |
| 9.21 | 9.6050 | 10.4 | (0,0,4) |
| 13.83 | 6.4033 | 1.7 | (0,0,6) |
| 16.15 | 5.4886 | 3.0 | (0,0,7) |
| 16.37 | 5.4154 | 1.7 | (0,1,1) |
| 16.37 | 5.4138 | 2.6 | (0,1,-1) |
| 16.53 | 5.3615 | 2.5 | (1,0,-1) |
| 16.54 | 5.3601 | 2.5 | (1,0,1) |
| 16.85 | 5.2616 | 3.0 | (0,1,2) |
| 16.86 | 5.2587 | 2.5 | (0,1,-2) |
| 17.01 | 5.2121 | 3.4 | (1,0,-2) |
| 17.02 | 5.2095 | 3.4 | (1,0,2) |
| 18.68 | 4.7506 | 1.4 | (0,1,-4) |
| 19.92 | 4.4579 | 2.4 | (0,1,5) |
| 19.94 | 4.4536 | 2.3 | (0,1,-5) |
| 20.05 | 4.4277 | 3.3 | (1,0,-5) |
| 20.07 | 4.4237 | 2.4 | (1,0,5) |
| 21.35 | 4.1608 | 1.1 | (0,1,6) |
| 23.10 | 3.8503 | 4.5 | (1,1,0) |
| 23.13 | 3.8448 | 4.6 | (1,-1,0) |
| 23.15 | 3.8420 | 3.2 | (0,0,10) |
| 24.14 | 3.6873 | 1.1 | (1,1,3) |
能量属性
形成能/原子
-3.18386
eV/atom
能量/原子
-8.29279
eV/atom
凸包距离
0.0329
eV/atom
未修正能量
-7.7472
eV/atom
体积/原子
11.38
ų
c/a 比
7.0967
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
26.0037
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.022860
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
0.1033
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.384%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0731
越小混合越稳定
VEC
3.860
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-56.621
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-706246
参考引用
The crystal structure and related material properties of Ca9LaTi6Mn4O30 were obtained from the Materials Project database (MP-ID: mp-706246, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Ca9LaTi6Mn4O30
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41380125
_cell_length_b 5.46916819
_cell_length_c 38.42007073
_cell_angle_alpha 89.94115510
_cell_angle_beta 90.05487439
_cell_angle_gamma 89.91859979
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca9LaTi6Mn4O30
_chemical_formula_sum 'Ca18 La2 Ti12 Mn8 O60'
_cell_volume 1137.57720381
_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 0.01210411 0.96377686 0.15063473 1.0
Ca Ca1 1 0.01202287 0.96391667 0.35035566 1.0
Ca Ca2 1 0.01132208 0.96484702 0.55006307 1.0
Ca Ca3 1 0.01258478 0.96746776 0.75158750 1.0
Ca Ca4 1 0.48961473 0.46063367 0.35048623 1.0
Ca Ca5 1 0.48974707 0.46086842 0.15065441 1.0
Ca Ca6 1 0.49111908 0.46019345 0.54926207 1.0
Ca Ca7 1 0.49292021 0.45895604 0.75277710 1.0
Ca Ca8 1 0.49101525 0.46293202 0.94802684 1.0
Ca Ca9 1 0.50901769 0.53710131 0.04918536 1.0
Ca Ca10 1 0.51020840 0.53909595 0.24926043 1.0
Ca Ca11 1 0.51011551 0.53912761 0.44889604 1.0
Ca Ca12 1 0.51036406 0.53812239 0.85112700 1.0
Ca Ca13 1 0.98885209 0.03545216 0.05010324 1.0
Ca Ca14 1 0.98771824 0.03614002 0.24944329 1.0
Ca Ca15 1 0.98765863 0.03271782 0.65078201 1.0
Ca Ca16 1 0.98774427 0.03605073 0.44918878 1.0
Ca Ca17 1 0.98775793 0.03628266 0.84984513 1.0
La La18 1 0.00571813 0.97432979 0.94800694 1.0
La La19 1 0.50350567 0.52946722 0.65084994 1.0
Ti Ti20 1 0.99820369 0.49961136 0.10043356 1.0
Ti Ti21 1 -0.00010405 0.50008604 0.29983608 1.0
Ti Ti22 1 0.00235874 0.49996866 0.49911877 1.0
Ti Ti23 1 0.00207572 0.49864143 0.70276853 1.0
Ti Ti24 1 0.49873977 0.99873015 0.09970959 1.0
Ti Ti25 1 0.49982634 0.99996962 0.29996055 1.0
Ti Ti26 1 0.50242453 0.00006663 0.50012534 1.0
Ti Ti27 1 0.00036958 0.49897582 0.00053096 1.0
Ti Ti28 1 0.00066433 0.50003112 0.20015091 1.0
Ti Ti29 1 0.99905922 0.49980436 0.39951636 1.0
Ti Ti30 1 -0.00003107 0.49823895 0.59869439 1.0
Ti Ti31 1 0.00074367 0.50273250 0.80172793 1.0
Mn Mn32 1 0.00068080 0.49950477 0.89907252 1.0
Mn Mn33 1 0.49942017 0.99936652 0.00003821 1.0
Mn Mn34 1 0.50035315 0.00013905 0.19992630 1.0
Mn Mn35 1 0.49943691 0.99982605 0.40004860 1.0
Mn Mn36 1 0.50279141 0.99981587 0.70154020 1.0
Mn Mn37 1 0.49991092 0.99961625 0.89843410 1.0
Mn Mn38 1 0.50006723 0.99953329 0.59968681 1.0
Mn Mn39 1 0.50024815 0.00039671 0.80036532 1.0
O O40 1 0.07773115 0.48327609 0.04944001 1.0
O O41 1 0.07839668 0.48270265 0.24979691 1.0
O O42 1 0.07839952 0.48254035 0.44991259 1.0
O O43 1 0.06189032 0.48749772 0.65000472 1.0
O O44 1 0.07636676 0.48493642 0.85023305 1.0
O O45 1 0.21430491 0.21519554 0.10820574 1.0
O O46 1 0.21537419 0.21608810 0.30844126 1.0
O O47 1 0.22146743 0.21812354 0.19130915 1.0
O O48 1 0.21293670 0.21742496 0.50871449 1.0
O O49 1 0.22472930 0.22191022 0.70831323 1.0
O O50 1 0.22052964 0.21770013 0.39139356 1.0
O O51 1 0.22474720 0.22232488 0.59175424 1.0
O O52 1 0.22358509 0.22387826 0.90729180 1.0
O O53 1 0.21853575 0.21910740 0.79199257 1.0
O O54 1 0.22556796 0.21988478 0.99202472 1.0
O O55 1 0.28338285 0.72133185 0.19149286 1.0
O O56 1 0.28421240 0.71606864 0.30837538 1.0
O O57 1 0.28332769 0.72059873 0.39157294 1.0
O O58 1 0.28416589 0.71462066 0.10826724 1.0
O O59 1 0.28549809 0.71917258 0.59212982 1.0
O O60 1 0.28157029 0.71730761 0.50849300 1.0
O O61 1 0.28617172 0.71810237 0.70804886 1.0
O O62 1 0.28068402 0.72102452 0.79195750 1.0
O O63 1 0.27923756 0.71975024 0.90827805 1.0
O O64 1 0.28172715 0.72206760 0.99123963 1.0
O O65 1 0.41913217 0.98020806 0.05006908 1.0
O O66 1 0.41891177 0.98215284 0.24947664 1.0
O O67 1 0.41993764 0.99099319 0.64929176 1.0
O O68 1 0.41741392 0.97923063 0.84956979 1.0
O O69 1 0.41831796 0.98276035 0.44931378 1.0
O O70 1 0.58123082 0.01798581 0.35040530 1.0
O O71 1 0.58071633 0.01759272 0.15050993 1.0
O O72 1 0.58225069 0.01784020 0.54925894 1.0
O O73 1 0.58346509 0.01875788 0.75110841 1.0
O O74 1 0.56677569 0.01578658 0.95055458 1.0
O O75 1 0.72229195 0.27457828 0.00776314 1.0
O O76 1 0.71559068 0.28376019 0.09128243 1.0
O O77 1 0.71675166 0.27880625 0.20832258 1.0
O O78 1 0.71564143 0.28411357 0.29153481 1.0
O O79 1 0.72106376 0.27603544 0.60777511 1.0
O O80 1 0.71693177 0.27873155 0.40842037 1.0
O O81 1 0.71316352 0.28695857 0.49164240 1.0
O O82 1 0.72414137 0.27788350 0.89191051 1.0
O O83 1 0.72275290 0.27576259 0.69273418 1.0
O O84 1 0.71463639 0.28173923 0.80825033 1.0
O O85 1 0.78037792 0.78192694 0.00760980 1.0
O O86 1 0.77906571 0.78233959 0.20848085 1.0
O O87 1 0.78461698 0.78308156 0.09133335 1.0
O O88 1 0.77882985 0.78173652 0.40863108 1.0
O O89 1 0.77699561 0.78121001 0.60891863 1.0
O O90 1 0.77778085 0.77979643 0.69167876 1.0
O O91 1 0.77932232 0.78227485 0.80839226 1.0
O O92 1 0.78462082 0.78405515 0.29146043 1.0
O O93 1 0.78343534 0.78477323 0.49139262 1.0
O O94 1 0.78609401 0.78239252 0.89192589 1.0
O O95 1 0.92162641 0.51706224 0.14998591 1.0
O O96 1 0.92119137 0.51745510 0.35013082 1.0
O O97 1 0.92031473 0.52018682 0.55029236 1.0
O O98 1 0.92431290 0.51811741 0.75025211 1.0
O O99 1 0.92740744 0.50674363 0.94941694 1.0
