B11H9C(Br3O2)2
高熵材料 HEAMP-ID: mp-707494 · 空间群: P2_1/c (#14)
基础信息
化学式
B11H9C(Br3O2)2
MP-ID
mp-707494
元素数
5
位点数
124
密度
2.1665
g/cm³
体积
2,095.29
ų
晶胞参数 a
12.1505
Å
晶胞参数 b
10.5197
Å
晶胞参数 c
19.2955
Å
α 角
58.16
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 9.06 | 9.7614 | 8.5 | (1,0,1) |
| 9.90 | 8.9371 | 5.5 | (0,1,0) |
| 10.09 | 8.7695 | 5.1 | (0,1,2) |
| 10.79 | 8.1963 | 9.9 | (0,0,2) |
| 12.29 | 7.1993 | 34.3 | (1,1,0) |
| 12.45 | 7.1109 | 32.8 | (1,1,2) |
| 13.03 | 6.7949 | 10.7 | (1,0,2) |
| 14.58 | 6.0753 | 100.0 | (2,0,0) |
| 15.56 | 5.6966 | 10.0 | (2,0,1) |
| 16.85 | 5.2607 | 2.3 | (2,1,1) |
| 19.57 | 4.5370 | 10.0 | (1,1,-2) |
| 19.86 | 4.4708 | 10.9 | (1,1,4) |
| 19.96 | 4.4483 | 1.3 | (2,1,-1) |
| 21.18 | 4.1939 | 3.7 | (1,2,0) |
| 21.55 | 4.1244 | 3.0 | (1,2,4) |
| 21.69 | 4.0982 | 18.1 | (0,0,4) |
| 21.88 | 4.0627 | 2.5 | (2,0,3) |
| 22.36 | 3.9761 | 35.9 | (2,2,2) |
| 22.61 | 3.9319 | 6.6 | (3,0,1) |
| 22.90 | 3.8832 | 2.4 | (1,0,4) |
| 22.93 | 3.8780 | 2.2 | (2,2,1) |
| 23.10 | 3.8502 | 1.2 | (2,2,3) |
| 23.35 | 3.8096 | 32.4 | (2,1,-2) |
| 23.60 | 3.7702 | 33.0 | (2,1,4) |
能量属性
形成能/原子
-0.34740
eV/atom
能量/原子
-4.95625
eV/atom
凸包距离
0.6026
eV/atom
未修正能量
-4.8676
eV/atom
体积/原子
16.90
ų
c/a 比
1.5880
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
0.0012
μB
磁有序
FiM
磁性位点数
16
磁化强度/体积
0.000000
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
B · 0.355
元素家族
Metalloid-Nonmetal
溶质分数
0.645
间隙分数
0.387
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.4195
高熵判据（>1.0 视为高熵）
混合熵 ΔS
11.8021
J/mol·K
Ω 参数
7.3546
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
46.970%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5048
越小混合越稳定
VEC
2.968
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.636
kJ/mol 且负值为放热混合
熵归一化
0.8820
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-707494
参考引用
The crystal structure and related material properties of B11H9C(Br3O2)2 were obtained from the Materials Project database (MP-ID: mp-707494, 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_B11H9C(Br3O2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.15050300
_cell_length_b 10.51966000
_cell_length_c 19.29547528
_cell_angle_alpha 58.16360283
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B11H9C(Br3O2)2
_chemical_formula_sum 'B44 H36 C4 Br24 O16'
_cell_volume 2095.29105279
_cell_formula_units_Z 4
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
B B0 1 0.56144800 0.80048200 0.02871500 1.0
B B1 1 0.93855200 0.80048200 0.52871500 1.0
B B2 1 0.43855200 0.19951800 0.97128500 1.0
B B3 1 0.06144800 0.19951800 0.47128500 1.0
B B4 1 0.56165100 0.63580200 0.03089100 1.0
B B5 1 0.93834900 0.63580200 0.53089100 1.0
B B6 1 0.43834900 0.36419800 0.96910900 1.0
B B7 1 0.06165100 0.36419800 0.46910900 1.0
B B8 1 0.58067500 0.49088800 0.12435800 1.0
B B9 1 0.91932500 0.49088800 0.62435800 1.0
B B10 1 0.41932500 0.50911200 0.87564200 1.0
B B11 1 0.08067500 0.50911200 0.37564200 1.0
B B12 1 0.59321500 0.56420200 0.18840200 1.0
B B13 1 0.90678500 0.56420200 0.68840200 1.0
B B14 1 0.40678500 0.43579800 0.81159800 1.0
B B15 1 0.09321500 0.43579800 0.31159800 1.0
B B16 1 0.57984100 0.75067800 0.12732800 1.0
B B17 1 0.92015900 0.75067800 0.62732800 1.0
B B18 1 0.42015900 0.24932200 0.87267200 1.0
B B19 1 0.07984100 0.24932200 0.37267200 1.0
B B20 1 0.67795000 0.75451900 0.99272300 1.0
B B21 1 0.82205000 0.75451900 0.49272300 1.0
B B22 1 0.32205000 0.24548100 0.00727700 1.0
B B23 1 0.17795000 0.24548100 0.50727700 1.0
B B24 1 0.69269000 0.55374000 0.05651400 1.0
B B25 1 0.80731000 0.55374000 0.55651400 1.0
B B26 1 0.30731000 0.44626000 0.94348600 1.0
B B27 1 0.19269000 0.44626000 0.44348600 1.0
B B28 1 0.71235600 0.50260300 0.16108500 1.0
B B29 1 0.78764400 0.50260300 0.66108500 1.0
B B30 1 0.28764400 0.49739700 0.83891500 1.0
B B31 1 0.21235600 0.49739700 0.33891500 1.0
B B32 1 0.71373600 0.67468400 0.16050500 1.0
B B33 1 0.78626400 0.67468400 0.66050500 1.0
B B34 1 0.28626400 0.32531600 0.83949500 1.0
B B35 1 0.21373600 0.32531600 0.33949500 1.0
B B36 1 0.69147300 0.82824800 0.05833800 1.0
B B37 1 0.80852700 0.82824800 0.55833800 1.0
B B38 1 0.30852700 0.17175200 0.94166200 1.0
B B39 1 0.19147300 0.17175200 0.44166200 1.0
B B40 1 0.77584600 0.67153100 0.07710800 1.0
B B41 1 0.72415400 0.67153100 0.57710800 1.0
B B42 1 0.22415400 0.32846900 0.92289200 1.0
B B43 1 0.27584600 0.32846900 0.42289200 1.0
H H44 1 0.01634900 0.98534600 0.18793000 1.0
H H45 1 0.48365100 0.98534600 0.68793000 1.0
H H46 1 0.98365100 0.01465400 0.81207000 1.0
H H47 1 0.51634900 0.01465400 0.31207000 1.0
H H48 1 0.06371500 0.98603000 0.26928400 1.0
H H49 1 0.43628500 0.98603000 0.76928400 1.0
H H50 1 0.93628500 0.01397000 0.73071600 1.0
H H51 1 0.56371500 0.01397000 0.23071600 1.0
H H52 1 0.01349800 0.14655700 0.18912400 1.0
H H53 1 0.48650200 0.14655700 0.68912400 1.0
H H54 1 0.98650200 0.85344300 0.81087600 1.0
H H55 1 0.51349800 0.85344300 0.31087600 1.0
H H56 1 0.98942800 0.86256100 0.12245500 1.0
H H57 1 0.51057200 0.86256100 0.62245500 1.0
H H58 1 0.01057200 0.13743900 0.87754500 1.0
H H59 1 0.48942800 0.13743900 0.37754500 1.0
H H60 1 0.11437000 0.90488800 0.12289900 1.0
H H61 1 0.38563000 0.90488800 0.62289900 1.0
H H62 1 0.88563000 0.09511200 0.87710100 1.0
H H63 1 0.61437000 0.09511200 0.37710100 1.0
H H64 1 0.22623300 0.91323700 0.31843600 1.0
H H65 1 0.27376700 0.91323700 0.81843600 1.0
H H66 1 0.77376700 0.08676300 0.68156400 1.0
H H67 1 0.72623300 0.08676300 0.18156400 1.0
H H68 1 0.16044400 0.95669000 0.37226700 1.0
H H69 1 0.33955600 0.95669000 0.87226700 1.0
H H70 1 0.83955600 0.04331000 0.62773300 1.0
H H71 1 0.66044400 0.04331000 0.12773300 1.0
H H72 1 0.01083300 0.35394000 0.08154000 1.0
H H73 1 0.48916700 0.35394000 0.58154000 1.0
H H74 1 0.98916700 0.64606000 0.91846000 1.0
H H75 1 0.51083300 0.64606000 0.41846000 1.0
H H76 1 0.98975200 0.37302600 0.15524600 1.0
H H77 1 0.51024800 0.37302600 0.65524600 1.0
H H78 1 0.01024800 0.62697400 0.84475400 1.0
H H79 1 0.48975200 0.62697400 0.34475400 1.0
C C80 1 0.51830800 0.64199700 0.10593800 1.0
C C81 1 0.98169200 0.64199700 0.60593800 1.0
C C82 1 0.48169200 0.35800300 0.89406200 1.0
C C83 1 0.01830800 0.35800300 0.39406200 1.0
Br Br84 1 0.72176100 0.87164200 0.87790300 1.0
Br Br85 1 0.77823900 0.87164200 0.37790300 1.0
Br Br86 1 0.27823900 0.12835800 0.12209700 1.0
Br Br87 1 0.22176100 0.12835800 0.62209700 1.0
Br Br88 1 0.75781800 0.43788000 0.01372200 1.0
Br Br89 1 0.74218200 0.43788000 0.51372200 1.0
Br Br90 1 0.24218200 0.56212000 0.98627800 1.0
Br Br91 1 0.25781800 0.56212000 0.48627800 1.0
Br Br92 1 0.79695800 0.32600400 0.24136400 1.0
Br Br93 1 0.70304200 0.32600400 0.74136400 1.0
Br Br94 1 0.20304200 0.67399600 0.75863600 1.0
Br Br95 1 0.29695800 0.67399600 0.25863600 1.0
Br Br96 1 0.79997500 0.69354400 0.24098700 1.0
Br Br97 1 0.70002500 0.69354400 0.74098700 1.0
Br Br98 1 0.20002500 0.30645600 0.75901300 1.0
Br Br99 1 0.29997500 0.30645600 0.25901300 1.0
Br Br100 1 0.75270700 0.03077700 0.01605100 1.0
Br Br101 1 0.74729300 0.03077700 0.51605100 1.0
Br Br102 1 0.24729300 0.96922300 0.98394900 1.0
Br Br103 1 0.25270700 0.96922300 0.48394900 1.0
Br Br104 1 0.93683000 0.69033600 0.05942000 1.0
Br Br105 1 0.56317000 0.69033600 0.55942000 1.0
Br Br106 1 0.06317000 0.30966400 0.94058000 1.0
Br Br107 1 0.43683000 0.30966400 0.44058000 1.0
O O108 1 0.00474900 0.03041200 0.22361200 1.0
O O109 1 0.49525100 0.03041200 0.72361200 1.0
O O110 1 0.99525100 0.96958800 0.77638800 1.0
O O111 1 0.50474900 0.96958800 0.27638800 1.0
O O112 1 0.04020400 0.91057000 0.14081600 1.0
O O113 1 0.45979600 0.91057000 0.64081600 1.0
O O114 1 0.95979600 0.08943000 0.85918400 1.0
O O115 1 0.54020400 0.08943000 0.35918400 1.0
O O116 1 0.15197700 0.92343700 0.33340200 1.0
O O117 1 0.34802300 0.92343700 0.83340200 1.0
O O118 1 0.84802300 0.07656300 0.66659800 1.0
O O119 1 0.65197700 0.07656300 0.16659800 1.0
O O120 1 0.03000100 0.31244800 0.13853000 1.0
O O121 1 0.46999900 0.31244800 0.63853000 1.0
O O122 1 0.96999900 0.68755200 0.86147000 1.0
O O123 1 0.53000100 0.68755200 0.36147000 1.0
