BCl
传统材料 TRAMP-ID: mp-1199460 · 空间群: Pa-3 (#205)
基础信息
化学式
BCl
MP-ID
mp-1199460
元素数
2
位点数
96
密度
1.8435
g/cm³
体积
2,000.29
ų
晶胞参数 a
12.5998
Å
晶胞参数 b
12.5998
Å
晶胞参数 c
12.5998
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pa-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
能量属性
形成能/原子
-0.94434
eV/atom
能量/原子
-5.20830
eV/atom
凸包距离
0.0114
eV/atom
未修正能量
-4.9013
eV/atom
体积/原子
20.84
ų
c/a 比
1.0000
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
0.5917
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000300
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 · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.500
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.537
家族
Binary Alloy
基质元素
B · 0.500
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-1199460
参考引用
The crystal structure and related material properties of BCl were obtained from the Materials Project database (MP-ID: mp-1199460, 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_BCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.59981000
_cell_length_b 12.59981000
_cell_length_c 12.59981000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BCl
_chemical_formula_sum 'B48 Cl48'
_cell_volume 2000.28550816
_cell_formula_units_Z 48
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 0.40423900 0.07788300 0.44020200 1.0
B B1 1 0.59576100 0.57788300 0.05979800 1.0
B B2 1 0.09576100 0.92211700 0.94020200 1.0
B B3 1 0.90423900 0.42211700 0.55979800 1.0
B B4 1 0.44020200 0.40423900 0.07788300 1.0
B B5 1 0.05979800 0.59576100 0.57788300 1.0
B B6 1 0.94020200 0.09576100 0.92211700 1.0
B B7 1 0.55979800 0.90423900 0.42211700 1.0
B B8 1 0.07788300 0.44020200 0.40423900 1.0
B B9 1 0.57788300 0.05979800 0.59576100 1.0
B B10 1 0.92211700 0.94020200 0.09576100 1.0
B B11 1 0.42211700 0.55979800 0.90423900 1.0
B B12 1 0.59576100 0.92211700 0.55979800 1.0
B B13 1 0.40423900 0.42211700 0.94020200 1.0
B B14 1 0.90423900 0.07788300 0.05979800 1.0
B B15 1 0.09576100 0.57788300 0.44020200 1.0
B B16 1 0.55979800 0.59576100 0.92211700 1.0
B B17 1 0.94020200 0.40423900 0.42211700 1.0
B B18 1 0.05979800 0.90423900 0.07788300 1.0
B B19 1 0.44020200 0.09576100 0.57788300 1.0
B B20 1 0.92211700 0.55979800 0.59576100 1.0
B B21 1 0.42211700 0.94020200 0.40423900 1.0
B B22 1 0.07788300 0.05979800 0.90423900 1.0
B B23 1 0.57788300 0.44020200 0.09576100 1.0
B B24 1 0.03494500 0.36910800 0.52457300 1.0
B B25 1 0.96505500 0.86910800 0.97542700 1.0
B B26 1 0.46505500 0.63089200 0.02457300 1.0
B B27 1 0.53494500 0.13089200 0.47542700 1.0
B B28 1 0.52457300 0.03494500 0.36910800 1.0
B B29 1 0.97542700 0.96505500 0.86910800 1.0
B B30 1 0.02457300 0.46505500 0.63089200 1.0
B B31 1 0.47542700 0.53494500 0.13089200 1.0
B B32 1 0.36910800 0.52457300 0.03494500 1.0
B B33 1 0.86910800 0.97542700 0.96505500 1.0
B B34 1 0.63089200 0.02457300 0.46505500 1.0
B B35 1 0.13089200 0.47542700 0.53494500 1.0
B B36 1 0.96505500 0.63089200 0.47542700 1.0
B B37 1 0.03494500 0.13089200 0.02457300 1.0
B B38 1 0.53494500 0.36910800 0.97542700 1.0
B B39 1 0.46505500 0.86910800 0.52457300 1.0
B B40 1 0.47542700 0.96505500 0.63089200 1.0
B B41 1 0.02457300 0.03494500 0.13089200 1.0
B B42 1 0.97542700 0.53494500 0.36910800 1.0
B B43 1 0.52457300 0.46505500 0.86910800 1.0
B B44 1 0.63089200 0.47542700 0.96505500 1.0
B B45 1 0.13089200 0.02457300 0.03494500 1.0
B B46 1 0.36910800 0.97542700 0.53494500 1.0
B B47 1 0.86910800 0.52457300 0.46505500 1.0
Cl Cl48 1 0.30697000 0.15656300 0.37948500 1.0
Cl Cl49 1 0.69303000 0.65656300 0.12051500 1.0
Cl Cl50 1 0.19303000 0.84343700 0.87948500 1.0
Cl Cl51 1 0.80697000 0.34343700 0.62051500 1.0
Cl Cl52 1 0.37948500 0.30697000 0.15656300 1.0
Cl Cl53 1 0.12051500 0.69303000 0.65656300 1.0
Cl Cl54 1 0.87948500 0.19303000 0.84343700 1.0
Cl Cl55 1 0.62051500 0.80697000 0.34343700 1.0
Cl Cl56 1 0.15656300 0.37948500 0.30697000 1.0
Cl Cl57 1 0.65656300 0.12051500 0.69303000 1.0
Cl Cl58 1 0.84343700 0.87948500 0.19303000 1.0
Cl Cl59 1 0.34343700 0.62051500 0.80697000 1.0
Cl Cl60 1 0.69303000 0.84343700 0.62051500 1.0
Cl Cl61 1 0.30697000 0.34343700 0.87948500 1.0
Cl Cl62 1 0.80697000 0.15656300 0.12051500 1.0
Cl Cl63 1 0.19303000 0.65656300 0.37948500 1.0
Cl Cl64 1 0.62051500 0.69303000 0.84343700 1.0
Cl Cl65 1 0.87948500 0.30697000 0.34343700 1.0
Cl Cl66 1 0.12051500 0.80697000 0.15656300 1.0
Cl Cl67 1 0.37948500 0.19303000 0.65656300 1.0
Cl Cl68 1 0.84343700 0.62051500 0.69303000 1.0
Cl Cl69 1 0.34343700 0.87948500 0.30697000 1.0
Cl Cl70 1 0.15656300 0.12051500 0.80697000 1.0
Cl Cl71 1 0.65656300 0.37948500 0.19303000 1.0
Cl Cl72 1 0.06927200 0.23598000 0.54814400 1.0
Cl Cl73 1 0.93072800 0.73598000 0.95185600 1.0
Cl Cl74 1 0.43072800 0.76402000 0.04814400 1.0
Cl Cl75 1 0.56927200 0.26402000 0.45185600 1.0
Cl Cl76 1 0.54814400 0.06927200 0.23598000 1.0
Cl Cl77 1 0.95185600 0.93072800 0.73598000 1.0
Cl Cl78 1 0.04814400 0.43072800 0.76402000 1.0
Cl Cl79 1 0.45185600 0.56927200 0.26402000 1.0
Cl Cl80 1 0.23598000 0.54814400 0.06927200 1.0
Cl Cl81 1 0.73598000 0.95185600 0.93072800 1.0
Cl Cl82 1 0.76402000 0.04814400 0.43072800 1.0
Cl Cl83 1 0.26402000 0.45185600 0.56927200 1.0
Cl Cl84 1 0.93072800 0.76402000 0.45185600 1.0
Cl Cl85 1 0.06927200 0.26402000 0.04814400 1.0
Cl Cl86 1 0.56927200 0.23598000 0.95185600 1.0
Cl Cl87 1 0.43072800 0.73598000 0.54814400 1.0
Cl Cl88 1 0.45185600 0.93072800 0.76402000 1.0
Cl Cl89 1 0.04814400 0.06927200 0.26402000 1.0
Cl Cl90 1 0.95185600 0.56927200 0.23598000 1.0
Cl Cl91 1 0.54814400 0.43072800 0.73598000 1.0
Cl Cl92 1 0.76402000 0.45185600 0.93072800 1.0
Cl Cl93 1 0.26402000 0.04814400 0.06927200 1.0
Cl Cl94 1 0.23598000 0.95185600 0.56927200 1.0
Cl Cl95 1 0.73598000 0.54814400 0.43072800 1.0