Ca9LaTi10O30
高熵材料 HEAMP-ID: mp-686651 · 空间群: P1 (#1)
基础信息
化学式
Ca9LaTi10O30
MP-ID
mp-686651
元素数
4
位点数
100
密度
4.1864
g/cm³
体积
1,156.85
ų
晶胞参数 a
7.7483
Å
晶胞参数 b
9.4302
Å
晶胞参数 c
17.3109
Å
α 角
89.93
°
β 角
90.80
°
γ 角
113.84
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
Yes
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 |
|---|---|---|---|
| 10.22 | 8.6545 | 16.2 | (0,0,2) |
| 10.26 | 8.6257 | 16.1 | (0,1,0) |
| 13.43 | 6.5924 | 9.8 | (1,0,-1) |
| 13.51 | 6.5524 | 9.7 | (1,-1,-1) |
| 13.57 | 6.5246 | 9.6 | (1,0,1) |
| 13.62 | 6.5036 | 9.5 | (1,-1,1) |
| 14.46 | 6.1244 | 8.2 | (0,1,-2) |
| 14.53 | 6.0947 | 8.1 | (0,1,2) |
| 19.70 | 4.5069 | 4.5 | (1,0,-3) |
| 19.77 | 4.4898 | 4.3 | (1,1,-1) |
| 19.78 | 4.4882 | 4.3 | (1,-1,-3) |
| 19.90 | 4.4624 | 4.7 | (1,1,1) |
| 19.94 | 4.4519 | 4.8 | (1,-2,-1) |
| 19.99 | 4.4423 | 5.4 | (1,0,3) |
| 19.99 | 4.4422 | 5.4 | (1,-2,1) |
| 19.99 | 4.4414 | 4.7 | (1,-1,3) |
| 20.52 | 4.3273 | 3.9 | (0,0,4) |
| 20.59 | 4.3129 | 4.0 | (0,2,0) |
| 22.95 | 3.8754 | 5.2 | (0,1,-4) |
| 22.96 | 3.8737 | 5.2 | (2,-1,0) |
| 23.00 | 3.8676 | 3.8 | (0,2,-2) |
| 23.04 | 3.8603 | 3.9 | (0,1,4) |
| 23.09 | 3.8526 | 2.8 | (0,2,2) |
| 24.49 | 3.6346 | 2.7 | (1,1,-3) |
能量属性
形成能/原子
-3.57637
eV/atom
能量/原子
-8.58397
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-8.1718
eV/atom
体积/原子
11.57
ų
c/a 比
2.2342
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
No
总磁矩
0.0564
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000050
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
1.0153
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.4411
J/mol·K
Ω 参数
0.0578
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.446%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0739
越小混合越稳定
VEC
3.620
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-94.228
kJ/mol 且负值为放热混合
熵归一化
0.7324
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-686651
参考引用
The crystal structure and related material properties of Ca9LaTi10O30 were obtained from the Materials Project database (MP-ID: mp-686651, 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_Ca9LaTi10O30
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74827300
_cell_length_b 9.43014634
_cell_length_c 17.31093194
_cell_angle_alpha 89.93098922
_cell_angle_beta 90.80077340
_cell_angle_gamma 113.83626763
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca9LaTi10O30
_chemical_formula_sum 'Ca18 La2 Ti20 O60'
_cell_volume 1156.84947068
_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 0.68211200 0.39016100 0.86048400 1.0
Ca Ca1 1 0.42923800 0.80582600 0.94327000 1.0
Ca Ca2 1 0.17087500 0.39410500 0.85523200 1.0
Ca Ca3 1 0.28008400 0.58937400 0.66195100 1.0
Ca Ca4 1 0.91913700 0.81028700 0.93931100 1.0
Ca Ca5 1 0.02943500 0.00462900 0.74326000 1.0
Ca Ca6 1 0.77169200 0.59539600 0.65564700 1.0
Ca Ca7 1 0.88037400 0.79041700 0.46018900 1.0
Ca Ca8 1 0.51882900 0.01151800 0.73892200 1.0
Ca Ca9 1 0.62818600 0.20498600 0.54495100 1.0
Ca Ca10 1 0.37111200 0.79481500 0.45547600 1.0
Ca Ca11 1 0.47975000 0.98782500 0.25979100 1.0
Ca Ca12 1 0.23094400 0.40656500 0.34526500 1.0
Ca Ca13 1 0.96856500 0.99420600 0.25535600 1.0
Ca Ca14 1 0.08048400 0.18892000 0.06092500 1.0
Ca Ca15 1 0.72045800 0.41108500 0.33941900 1.0
Ca Ca16 1 0.82997500 0.60581700 0.14524000 1.0
Ca Ca17 1 0.31861800 0.60992900 0.13946300 1.0
La La18 1 0.11503100 0.20687600 0.54288800 1.0
La La19 1 0.57874100 0.19488400 0.05502100 1.0
Ti Ti20 1 0.80164800 0.09792200 0.89927900 1.0
Ti Ti21 1 0.29744400 0.09842000 0.89812900 1.0
Ti Ti22 1 0.40405900 0.30359600 0.70151500 1.0
Ti Ti23 1 0.60074000 0.70136300 0.80031400 1.0
Ti Ti24 1 0.89893100 0.30174000 0.70173200 1.0
Ti Ti25 1 0.09984900 0.69988900 0.80019100 1.0
Ti Ti26 1 0.99774200 0.50158400 0.49882700 1.0
Ti Ti27 1 0.20048900 0.89487100 0.60036800 1.0
Ti Ti28 1 0.69710600 0.89732100 0.60080300 1.0
Ti Ti29 1 0.50320100 0.50286600 0.49927200 1.0
Ti Ti30 1 0.60009800 0.70047700 0.30002400 1.0
Ti Ti31 1 0.79657900 0.09885100 0.39811800 1.0
Ti Ti32 1 0.10067400 0.70122000 0.30010300 1.0
Ti Ti33 1 0.30067700 0.09848700 0.39866200 1.0
Ti Ti34 1 0.19627600 0.89729700 0.10041500 1.0
Ti Ti35 1 0.39820900 0.30188600 0.20153900 1.0
Ti Ti36 1 0.69892500 0.89495800 0.10033500 1.0
Ti Ti37 1 0.90395000 0.30357900 0.20154500 1.0
Ti Ti38 1 0.00315000 0.50226300 0.99936500 1.0
Ti Ti39 1 0.49832000 0.50169600 0.99873000 1.0
O O40 1 0.55986500 0.12106800 0.91978200 1.0
O O41 1 0.37991400 0.32022600 0.93065200 1.0
O O42 1 0.60076300 0.63743900 0.90931600 1.0
O O43 1 0.76462600 0.96617600 0.99152300 1.0
O O44 1 0.27383300 0.55003100 0.99539300 1.0
O O45 1 0.93861600 0.28621600 0.96371200 1.0
O O46 1 0.65592800 0.91283000 0.83695000 1.0
O O47 1 0.32633700 0.65080700 0.80478100 1.0
O O48 1 0.16136100 0.32180400 0.72067900 1.0
O O49 1 0.99978500 0.56429200 0.89083500 1.0
O O50 1 0.83559300 0.23650700 0.80860500 1.0
O O51 1 0.21924000 0.87978100 0.87031300 1.0
O O52 1 0.97853400 0.52017600 0.73015700 1.0
O O53 1 0.36438100 0.16445900 0.79146700 1.0
O O54 1 0.20153000 0.83359500 0.70918400 1.0
O O55 1 0.87382400 0.74888200 0.79557700 1.0
O O56 1 0.03744300 0.07780900 0.87695800 1.0
O O57 1 0.54522100 0.48754600 0.76263900 1.0
O O58 1 0.26021700 0.11074300 0.63909200 1.0
O O59 1 0.92782400 0.85398000 0.60410500 1.0
O O60 1 0.76261600 0.52510600 0.52222200 1.0
O O61 1 0.43208900 0.43369600 0.60842300 1.0
O O62 1 0.59890400 0.76428600 0.69073700 1.0
O O63 1 0.82533800 0.08185500 0.66771500 1.0
O O64 1 0.57884700 0.71975400 0.52963100 1.0
O O65 1 0.79514800 0.03285700 0.50785800 1.0
O O66 1 0.96228600 0.36746600 0.59149200 1.0
O O67 1 0.47404200 0.94801700 0.59579800 1.0
O O68 1 0.63871000 0.27787400 0.67843900 1.0
O O69 1 0.14606100 0.68810600 0.56247000 1.0
O O70 1 0.85668900 0.31229300 0.43837500 1.0
O O71 1 0.52457900 0.05004900 0.40332500 1.0
O O72 1 0.36173500 0.72217700 0.32264600 1.0
O O73 1 0.03461600 0.63709500 0.40875800 1.0
O O74 1 0.19854300 0.96666000 0.49128300 1.0
O O75 1 0.42120600 0.27949100 0.47056900 1.0
O O76 1 0.17916500 0.92082800 0.32916500 1.0
O O77 1 0.40225500 0.23639600 0.30945600 1.0
O O78 1 0.56605800 0.56387200 0.39134500 1.0
O O79 1 0.07332600 0.14898900 0.39607200 1.0
O O80 1 0.23739000 0.47668000 0.47809800 1.0
O O81 1 0.74429900 0.88790200 0.36188000 1.0
O O82 1 0.45490800 0.51191800 0.23777300 1.0
O O83 1 0.12712200 0.25138400 0.20548200 1.0
O O84 1 0.96147300 0.91985000 0.12265900 1.0
O O85 1 0.79766900 0.16480500 0.29098300 1.0
O O86 1 0.63352000 0.83423500 0.20868600 1.0
O O87 1 0.02138700 0.47911400 0.27072600 1.0
O O88 1 0.78258100 0.11799200 0.13177600 1.0
O O89 1 0.99804800 0.43331100 0.10870200 1.0
O O90 1 0.16589500 0.76269100 0.19131000 1.0
O O91 1 0.83863300 0.67751400 0.27793300 1.0
O O92 1 0.67400000 0.34764700 0.19435100 1.0
O O93 1 0.34479300 0.08734400 0.16237600 1.0
O O94 1 0.05575900 0.71226400 0.03774300 1.0
O O95 1 0.72710800 0.45535000 0.00307000 1.0
O O96 1 0.39983500 0.36443100 0.09073000 1.0
O O97 1 0.23575500 0.03639700 0.00873300 1.0
O O98 1 0.62056400 0.67949000 0.07071600 1.0
O O99 1 0.44050600 0.88054000 0.07744800 1.0
