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ZnPH6CBr3

Alexandria ALEX

Alex-ID: agm007377952 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
ZnPH6CBr3
Alex-ID
agm007377952
元素数
5
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
217.19
ų
晶胞参数 a
4.1781
Å
晶胞参数 b
7.2947
Å
晶胞参数 c
7.8007
Å
α 角
112.50
°
β 角
89.28
°
γ 角
98.18
°

组成

元素组成（原子分数）
组成信息
化学式
ZnPH6CBr3
Zn
1.00 · 8.3%
P
1.00 · 8.3%
H
6.00 · 50.0%
C
1.00 · 8.3%
Br
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0080
eV/atom
形成能
-0.4563
eV/atom
校正后总能量
-45.8443
eV
原始总能量
-45.8443
eV

电子结构

间接带隙
3.2373
eV
直接带隙
3.2568
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3E6_48_spg1

分解产物

ZnPH6CBr3

计算时间

2024-03-26 05:31:28.378663

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007377952).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm007377952
data_agm007377952
_cell_length_a     4.17806
_cell_length_b     7.29467
_cell_length_c     7.80070
_cell_angle_alpha  112.49701
_cell_angle_beta   89.27705
_cell_angle_gamma  98.18093
_cell_volume       217.19108
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zn1 Zn 0.53437 0.38011 0.62915 1.00000
  P1 P 0.07621 0.99568 0.08998 1.00000
  H1 H 0.07791 0.00383 0.78521 1.00000
  H2 H 0.80421 0.15616 0.93014 1.00000
  H3 H 0.69946 0.88543 0.82737 1.00000
  H4 H 0.22603 0.82111 0.04205 1.00000
  H5 H 0.85446 0.00159 0.23094 1.00000
  H6 H 0.31476 0.16494 0.16666 1.00000
  C1 C 0.89470 0.01154 0.88929 1.00000
  Br1 Br 0.45443 0.02186 0.47750 1.00000
  Br2 Br 0.06753 0.50467 0.51783 1.00000
  Br3 Br 0.55592 0.52308 0.96217 1.00000
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