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ReAsP

Alexandria ALEX

Alex-ID: agm003598705 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
ReAsP
Alex-ID
agm003598705
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
199.91
ų
晶胞参数 a
6.2450
Å
晶胞参数 b
6.1951
Å
晶胞参数 c
6.1888
Å
α 角
123.39
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ReAsP
Re
4.00 · 33.3%
As
4.00 · 33.3%
P
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0851
eV/atom
形成能
-0.1605
eV/atom
校正后总能量
-91.9555
eV
原始总能量
-91.9555
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0294
eV
费米能级态密度
7.7562
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_502_spg14

分解产物

Re3As7 Re3P4 As

计算时间

2022-03-09 14:15:41.854055

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: agm003598705).

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 agm003598705
data_agm003598705
_cell_length_a     6.24496
_cell_length_b     6.19507
_cell_length_c     6.18879
_cell_angle_alpha  123.39159
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.90831
_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
  Re1 Re 0.00462 0.25899 0.26502 1.00000
  Re2 Re 0.49538 0.75899 0.26502 1.00000
  Re3 Re 0.99538 0.74101 0.73498 1.00000
  Re4 Re 0.50462 0.24101 0.73498 1.00000
  As1 As 0.62016 0.32501 0.16687 1.00000
  As2 As 0.37984 0.67499 0.83313 1.00000
  As3 As 0.87984 0.82501 0.16687 1.00000
  As4 As 0.12016 0.17499 0.83313 1.00000
  P1 P 0.63655 0.84335 0.66398 1.00000
  P2 P 0.36345 0.15665 0.33602 1.00000
  P3 P 0.13655 0.65665 0.33602 1.00000
  P4 P 0.86345 0.34335 0.66398 1.00000
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