Sr10Cu5Bi10O29
高熵材料 HEAMP-ID: mp-667638 · 空间群: P1 (#1)
基础信息
化学式
Sr10Cu5Bi10O29
MP-ID
mp-667638
元素数
4
位点数
108
密度
6.7164
g/cm³
体积
1,853.16
ų
晶胞参数 a
5.4238
Å
晶胞参数 b
13.9791
Å
晶胞参数 c
25.2313
Å
α 角
81.84
°
β 角
83.92
°
γ 角
79.07
°
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 |
|---|---|---|---|
| 6.49 | 13.6181 | 3.7 | (0,1,0) |
| 7.00 | 12.6292 | 39.9 | (0,1,1) |
| 9.01 | 9.8178 | 5.6 | (0,1,2) |
| 15.77 | 5.6188 | 4.7 | (0,2,3) |
| 16.70 | 5.3078 | 10.0 | (1,0,0) |
| 16.73 | 5.2980 | 9.5 | (1,1,1) |
| 19.43 | 4.5689 | 2.2 | (1,-1,-1) |
| 19.51 | 4.5503 | 1.8 | (1,2,2) |
| 19.97 | 4.4470 | 9.5 | (0,3,2) |
| 20.11 | 4.4166 | 1.0 | (1,-1,2) |
| 21.10 | 4.2097 | 44.9 | (0,3,3) |
| 22.89 | 3.8856 | 1.2 | (1,0,-4) |
| 23.32 | 3.8141 | 1.6 | (1,-2,1) |
| 23.42 | 3.7987 | 1.4 | (1,3,0) |
| 23.48 | 3.7893 | 1.6 | (1,-1,4) |
| 23.48 | 3.7888 | 7.3 | (1,1,-4) |
| 23.49 | 3.7880 | 6.3 | (1,0,5) |
| 23.52 | 3.7830 | 1.2 | (1,2,-3) |
| 24.18 | 3.6805 | 5.6 | (1,-2,2) |
| 24.27 | 3.6674 | 4.9 | (1,3,-1) |
| 25.51 | 3.4924 | 56.2 | (1,0,-5) |
| 25.53 | 3.4893 | 41.5 | (1,-2,3) |
| 25.55 | 3.4863 | 55.3 | (1,1,6) |
| 25.61 | 3.4788 | 41.6 | (1,3,-2) |
能量属性
形成能/原子
-2.02854
eV/atom
能量/原子
-6.09912
eV/atom
凸包距离
0.0744
eV/atom
未修正能量
-5.7302
eV/atom
体积/原子
17.16
ų
c/a 比
4.6520
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
0.0850
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 · 0.537
元素家族
Metalloid-Nonmetal
溶质分数
0.463
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
1.1788
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.8005
J/mol·K
Ω 参数
16.0919
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
52.148%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9950
越小混合越稳定
VEC
4.463
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.274
kJ/mol 且负值为放热混合
熵归一化
0.8503
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-667638
参考引用
The crystal structure and related material properties of Sr10Cu5Bi10O29 were obtained from the Materials Project database (MP-ID: mp-667638, 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_Sr10Cu5Bi10O29
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42379700
_cell_length_b 13.97913184
_cell_length_c 25.23133585
_cell_angle_alpha 81.84118100
_cell_angle_beta 83.92255263
_cell_angle_gamma 79.06694503
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr10Cu5Bi10O29
_chemical_formula_sum 'Sr20 Cu10 Bi20 O58'
_cell_volume 1853.15957912
_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 0.81613100 0.83960600 0.51008200 1.0
Sr Sr1 1 0.80354500 0.42083400 0.93064600 1.0
Sr Sr2 1 0.17402700 0.74587600 0.87134000 1.0
Sr Sr3 1 0.15577400 0.57770700 0.07246900 1.0
Sr Sr4 1 0.30727100 0.50785400 0.82952600 1.0
Sr Sr5 1 0.79422700 0.05935200 0.32187700 1.0
Sr Sr6 1 0.28992900 0.33842200 0.03015600 1.0
Sr Sr7 1 0.28544000 0.15945200 0.22628200 1.0
Sr Sr8 1 0.16937800 0.15997200 0.48661900 1.0
Sr Sr9 1 0.29670400 0.95173000 0.41610000 1.0
Sr Sr10 1 0.64536700 0.49185300 0.17254900 1.0
Sr Sr11 1 0.79142100 0.25265700 0.12905300 1.0
Sr Sr12 1 0.81982400 0.61602500 0.71798900 1.0
Sr Sr13 1 0.67409300 0.04374700 0.58058100 1.0
Sr Sr14 1 0.15675800 0.38418300 0.28211000 1.0
Sr Sr15 1 0.67126400 0.83763300 0.77334100 1.0
Sr Sr16 1 0.65898900 0.66014400 0.97113500 1.0
Sr Sr17 1 0.31757600 0.72856200 0.60836100 1.0
Sr Sr18 1 0.65952800 0.27203100 0.38886300 1.0
Sr Sr19 1 0.17397000 0.94063900 0.67690800 1.0
Cu Cu20 1 0.22180500 0.17458300 0.35499300 1.0
Cu Cu21 1 0.24187700 0.94007000 0.54702800 1.0
Cu Cu22 1 0.75014100 0.82421700 0.64421100 1.0
Cu Cu23 1 0.21573600 0.37495600 0.15505700 1.0
Cu Cu24 1 0.23372400 0.54115100 0.94939300 1.0
Cu Cu25 1 0.72385900 0.45882900 0.05187500 1.0
Cu Cu26 1 0.73112500 0.05808500 0.45129300 1.0
Cu Cu27 1 0.74506200 0.62379400 0.84521100 1.0
Cu Cu28 1 0.71667100 0.27889200 0.25560200 1.0
Cu Cu29 1 0.24965300 0.72013800 0.74383000 1.0
Bi Bi30 1 0.87986300 0.97683200 0.18033500 1.0
Bi Bi31 1 0.05799600 0.45949400 0.42767900 1.0
Bi Bi32 1 0.54024200 0.38307500 0.68469300 1.0
Bi Bi33 1 0.86625200 0.31791900 0.78201500 1.0
Bi Bi34 1 0.60996800 0.58342700 0.31809300 1.0
Bi Bi35 1 0.60300500 0.34543700 0.53143200 1.0
Bi Bi36 1 0.42682000 0.23192700 0.89269100 1.0
Bi Bi37 1 0.88141200 0.14984600 0.98970700 1.0
Bi Bi38 1 0.46775000 0.65736300 0.46638500 1.0
Bi Bi39 1 0.04260900 0.02152200 0.82146400 1.0
Bi Bi40 1 0.55143000 0.76755400 0.10929200 1.0
Bi Bi41 1 0.05176800 0.22948800 0.63109400 1.0
Bi Bi42 1 0.95239500 0.67192500 0.22460800 1.0
Bi Bi43 1 0.42294900 0.88066300 0.27334800 1.0
Bi Bi44 1 0.42147500 0.06607300 0.08703300 1.0
Bi Bi45 1 0.93101700 0.53812900 0.57024200 1.0
Bi Bi46 1 0.57239900 0.93195100 0.91592400 1.0
Bi Bi47 1 0.57906600 0.11412400 0.73409300 1.0
Bi Bi48 1 0.02491000 0.84926300 0.01267100 1.0
Bi Bi49 1 0.88669000 0.77591200 0.36680100 1.0
O O50 1 0.47645400 0.30795700 0.81038200 1.0
O O51 1 0.83825900 0.10905300 0.21280100 1.0
O O52 1 0.83805800 0.46287900 0.79846900 1.0
O O53 1 0.11223100 0.54013600 0.19401900 1.0
O O54 1 0.91956600 0.65740100 0.61048300 1.0
O O55 1 0.49878700 0.66907800 0.79300800 1.0
O O56 1 0.47980000 0.49781600 0.99991900 1.0
O O57 1 0.59266500 0.63291700 0.08008500 1.0
O O58 1 0.99583600 0.88389200 0.59640900 1.0
O O59 1 0.46970900 0.22410000 0.30353800 1.0
O O60 1 0.18723300 0.33450700 0.39202400 1.0
O O61 1 0.30168400 0.01120900 0.30681400 1.0
O O62 1 0.59843100 0.69130700 0.18889300 1.0
O O63 1 0.96103200 0.23279000 0.30712700 1.0
O O64 1 0.30240600 0.19917900 0.11841900 1.0
O O65 1 0.96278500 0.33075200 0.20695000 1.0
O O66 1 0.47838600 0.11506500 0.40276500 1.0
O O67 1 0.81955800 0.88992300 0.26956600 1.0
O O68 1 0.98336400 0.00041500 0.50015800 1.0
O O69 1 0.61760400 0.99381600 0.69204500 1.0
O O70 1 0.60761700 0.21146800 0.50483700 1.0
O O71 1 0.81720400 0.06760300 0.09127400 1.0
O O72 1 0.48556900 0.99941600 0.49916800 1.0
O O73 1 0.61517500 0.80183100 0.88158700 1.0
O O74 1 0.48350000 0.79572000 0.35959200 1.0
O O75 1 0.97775000 0.11918000 0.40522600 1.0
O O76 1 0.48973600 0.58084600 0.89706000 1.0
O O77 1 0.49949200 0.76518500 0.69173000 1.0
O O78 1 0.83617000 0.45555900 0.64647800 1.0
O O79 1 0.00503600 0.66683400 0.79405100 1.0
O O80 1 0.97564800 0.53857400 0.35070000 1.0
O O81 1 0.69174700 0.41713400 0.45007800 1.0
O O82 1 0.46798200 0.41561200 0.10289100 1.0
O O83 1 0.98645800 0.58357600 0.89770300 1.0
O O84 1 0.97196800 0.93570200 0.90500300 1.0
O O85 1 0.64251100 0.02178400 0.81394100 1.0
O O86 1 0.15157700 0.71776400 0.98094300 1.0
O O87 1 0.84769600 0.28387900 0.01889600 1.0
O O88 1 0.30616700 0.36844700 0.91981100 1.0
O O89 1 0.48089000 0.14818800 0.00030500 1.0
O O90 1 0.97658600 0.50263200 0.00120200 1.0
O O91 1 0.50152300 0.88253500 0.59439800 1.0
O O92 1 0.11855000 0.09704700 0.60045700 1.0
O O93 1 0.46748000 0.33232300 0.20608900 1.0
O O94 1 0.96837400 0.41810100 0.10352200 1.0
O O95 1 0.16006400 0.89220000 0.78675600 1.0
O O96 1 0.81854800 0.22807800 0.90513400 1.0
O O97 1 0.63367400 0.85284900 0.99802300 1.0
O O98 1 0.99318500 0.77628900 0.69639000 1.0
O O99 1 0.95240100 0.77319800 0.09398000 1.0
O O100 1 0.62904200 0.25072300 0.64278800 1.0
O O101 1 0.47835500 0.98146400 0.18155300 1.0
O O102 1 0.84322300 0.69017000 0.44999200 1.0
O O103 1 0.84982600 0.90503800 0.40128500 1.0
O O104 1 0.32164400 0.78688600 0.49849600 1.0
O O105 1 0.97583300 0.11706900 0.72915600 1.0
O O106 1 0.54954700 0.58357000 0.54798600 1.0
O O107 1 0.99826800 0.30971100 0.54837200 1.0
