Sr9LaTi10O30
高熵材料 HEAMP-ID: mp-695042 · 空间群: P-1 (#2)
基础信息
化学式
Sr9LaTi10O30
MP-ID
mp-695042
元素数
4
位点数
100
密度
5.0969
g/cm³
体积
1,228.99
ų
晶胞参数 a
9.6603
Å
晶胞参数 b
11.1649
Å
晶胞参数 c
12.4746
Å
α 角
77.03
°
β 角
75.08
°
γ 角
73.35
°
空间群
P-1
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 |
|---|---|---|---|
| 10.26 | 8.6213 | 2.1 | (0,1,1) |
| 10.99 | 8.0522 | 1.9 | (1,0,1) |
| 11.22 | 7.8835 | 1.9 | (1,1,0) |
| 12.08 | 7.3245 | 1.6 | (0,1,-1) |
| 13.46 | 6.5784 | 1.3 | (1,0,-1) |
| 14.35 | 6.1714 | 1.3 | (1,-1,0) |
| 14.90 | 5.9467 | 1.1 | (0,0,2) |
| 22.49 | 3.9529 | 10.7 | (1,-2,-1) |
| 22.55 | 3.9438 | 10.9 | (1,0,3) |
| 22.56 | 3.9418 | 10.9 | (2,2,0) |
| 32.06 | 2.7920 | 99.1 | (0,2,4) |
| 32.06 | 2.7918 | 99.1 | (2,-2,2) |
| 32.07 | 2.7912 | 99.0 | (1,4,1) |
| 32.07 | 2.7912 | 99.0 | (3,0,-1) |
| 32.10 | 2.7880 | 100.0 | (1,2,-3) |
| 32.11 | 2.7879 | 100.0 | (3,2,3) |
| 39.55 | 2.2784 | 32.1 | (2,0,-4) |
| 39.55 | 2.2784 | 32.1 | (2,4,4) |
| 39.56 | 2.2783 | 32.1 | (0,4,-2) |
| 39.56 | 2.2782 | 32.1 | (4,0,2) |
| 45.92 | 1.9765 | 80.4 | (2,-4,-2) |
| 46.03 | 1.9719 | 79.0 | (2,0,6) |
| 46.05 | 1.9709 | 78.8 | (4,4,0) |
| 51.73 | 1.7671 | 1.9 | (1,-4,-5) |
能量属性
形成能/原子
-3.57456
eV/atom
能量/原子
-8.52579
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-8.1136
eV/atom
体积/原子
12.29
ų
c/a 比
1.2913
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
0.0214
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000020
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
0.0557
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
55.001%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0872
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
-96.017
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-695042
参考引用
The crystal structure and related material properties of Sr9LaTi10O30 were obtained from the Materials Project database (MP-ID: mp-695042, 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_Sr9LaTi10O30
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66032000
_cell_length_b 11.16485090
_cell_length_c 12.47456093
_cell_angle_alpha 77.03080604
_cell_angle_beta 75.07976010
_cell_angle_gamma 73.35141360
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr9LaTi10O30
_chemical_formula_sum 'Sr18 La2 Ti20 O60'
_cell_volume 1228.98991391
_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
Sr Sr0 1 0.54978300 0.45015900 0.65021600 1.0
Sr Sr1 1 0.14943600 0.85040600 0.45011300 1.0
Sr Sr2 1 0.85056400 0.14959400 0.54988700 1.0
Sr Sr3 1 0.75002400 0.25028100 0.25000500 1.0
Sr Sr4 1 0.55027300 0.94973000 0.65008600 1.0
Sr Sr5 1 0.35023000 0.64959400 0.05000200 1.0
Sr Sr6 1 0.45021700 0.54984100 0.34978400 1.0
Sr Sr7 1 0.15031100 0.34962700 0.44983200 1.0
Sr Sr8 1 0.95025500 0.04982400 0.84974200 1.0
Sr Sr9 1 0.04974500 0.95017600 0.15025800 1.0
Sr Sr10 1 0.84968900 0.65037300 0.55016800 1.0
Sr Sr11 1 0.64977000 0.35040600 0.94999800 1.0
Sr Sr12 1 0.34979000 0.15027200 0.05031400 1.0
Sr Sr13 1 0.44972700 0.05027000 0.34991400 1.0
Sr Sr14 1 0.24997600 0.74971900 0.74999500 1.0
Sr Sr15 1 0.05017200 0.44983800 0.15032400 1.0
Sr Sr16 1 0.94982800 0.55016200 0.84967600 1.0
Sr Sr17 1 0.65021000 0.84972800 0.94968600 1.0
La La18 1 0.75001600 0.74997600 0.25002100 1.0
La La19 1 0.24998400 0.25002400 0.74997900 1.0
Ti Ti20 1 0.80084000 0.95054400 0.40079200 1.0
Ti Ti21 1 0.49993500 0.25010900 0.49886500 1.0
Ti Ti22 1 0.19916000 0.04945600 0.59920800 1.0
Ti Ti23 1 0.10155600 0.64943600 0.29973900 1.0
Ti Ti24 1 0.80029000 0.44867100 0.40023000 1.0
Ti Ti25 1 0.69924000 0.05109700 0.09973500 1.0
Ti Ti26 1 0.39886900 0.85089600 0.19992100 1.0
Ti Ti27 1 0.50006500 0.74989100 0.50113500 1.0
Ti Ti28 1 0.19971000 0.55132900 0.59977000 1.0
Ti Ti29 1 0.30095900 0.45078400 0.90040200 1.0
Ti Ti30 1 0.10043700 0.15034100 0.29967100 1.0
Ti Ti31 1 0.99951700 0.24977500 0.00084600 1.0
Ti Ti32 1 0.89956300 0.84965900 0.70032900 1.0
Ti Ti33 1 0.60060800 0.65038600 0.79986100 1.0
Ti Ti34 1 0.69904100 0.54921600 0.09959800 1.0
Ti Ti35 1 0.39939200 0.34961400 0.20013900 1.0
Ti Ti36 1 0.30076000 0.94890300 0.90026500 1.0
Ti Ti37 1 0.00048300 0.75022500 0.99915400 1.0
Ti Ti38 1 0.89844400 0.35056400 0.70026100 1.0
Ti Ti39 1 0.60113100 0.14910400 0.80007900 1.0
O O40 1 0.34819100 0.39735900 0.55349800 1.0
O O41 1 0.94647600 0.79912000 0.34826900 1.0
O O42 1 0.34761400 0.65244000 0.54153600 1.0
O O43 1 0.54201300 0.69456500 0.65237000 1.0
O O44 1 0.85828200 0.90521700 0.54701700 1.0
O O45 1 0.55046900 0.19967900 0.15020200 1.0
O O46 1 0.05300300 0.94749200 0.65827900 1.0
O O47 1 0.94699700 0.05250800 0.34172100 1.0
O O48 1 0.35009400 0.90004800 0.54992400 1.0
O O49 1 0.14171800 0.09478300 0.45298300 1.0
O O50 1 0.45798700 0.30543500 0.34763000 1.0
O O51 1 0.14952400 0.59969700 0.95018000 1.0
O O52 1 0.65238600 0.34756000 0.45846400 1.0
O O53 1 0.54742400 0.45295100 0.14204600 1.0
O O54 1 0.94980100 0.30039400 0.34992800 1.0
O O55 1 0.05352400 0.20088000 0.65173100 1.0
O O56 1 0.34583900 0.15416500 0.54474200 1.0
O O57 1 0.74183200 0.49797600 0.25278000 1.0
O O58 1 0.53556200 0.19554400 0.65484100 1.0
O O59 1 0.05413700 0.70621300 0.14866100 1.0
O O60 1 0.85861700 0.40566900 0.54716800 1.0
O O61 1 0.84817400 0.89741300 0.05349500 1.0
O O62 1 0.74958700 0.00033100 0.74972900 1.0
O O63 1 0.25272300 0.74736300 0.25824400 1.0
O O64 1 0.14706100 0.85305600 0.94194000 1.0
O O65 1 0.65180900 0.60264100 0.44650200 1.0
O O66 1 0.55341700 0.70090200 0.15173600 1.0
O O67 1 0.05701000 0.44298900 0.66034500 1.0
O O68 1 0.94299000 0.55701100 0.33965500 1.0
O O69 1 0.34216100 0.89468800 0.05264500 1.0
O O70 1 0.14138300 0.59433100 0.45283200 1.0
O O71 1 0.65783900 0.10531200 0.94735500 1.0
O O72 1 0.46443800 0.80445600 0.34515900 1.0
O O73 1 0.85293900 0.14694400 0.05806000 1.0
O O74 1 0.74727700 0.25263700 0.74175600 1.0
O O75 1 0.15182600 0.10258700 0.94650500 1.0
O O76 1 0.25041300 0.99966900 0.25027100 1.0
O O77 1 0.65416100 0.84583500 0.45525800 1.0
O O78 1 0.55014600 0.94984200 0.14320300 1.0
O O79 1 0.05019900 0.69960600 0.65007200 1.0
O O80 1 0.94586300 0.29378700 0.85133900 1.0
O O81 1 0.74165000 0.98930700 0.25276100 1.0
O O82 1 0.25816800 0.50202400 0.74722000 1.0
O O83 1 0.05834400 0.20537500 0.14686900 1.0
O O84 1 0.45257600 0.54704900 0.85795400 1.0
O O85 1 0.85047600 0.40030300 0.04982000 1.0
O O86 1 0.75051900 0.49984300 0.74998600 1.0
O O87 1 0.25266200 0.24732600 0.25803900 1.0
O O88 1 0.14939100 0.35058700 0.93747100 1.0
O O89 1 0.64990600 0.09995200 0.45007600 1.0
O O90 1 0.34194900 0.39438900 0.05236500 1.0
O O91 1 0.65805100 0.60561100 0.94763500 1.0
O O92 1 0.44953100 0.80032100 0.84979800 1.0
O O93 1 0.85060900 0.64941300 0.06252900 1.0
O O94 1 0.74733800 0.75267400 0.74196100 1.0
O O95 1 0.24948100 0.50015700 0.25001400 1.0
O O96 1 0.94165600 0.79462500 0.85313100 1.0
O O97 1 0.25835000 0.01069300 0.74723900 1.0
O O98 1 0.44985400 0.05015800 0.85679700 1.0
O O99 1 0.44658300 0.29909800 0.84826400 1.0
