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Pm8ZrAs4

Alexandria ALEX

Alex-ID: agm098009623 · 空间群: Pm (#6)

基础信息

化学式
Pm8ZrAs4
Alex-ID
agm098009623
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
379.15
ų
晶胞参数 a
3.9650
Å
晶胞参数 b
10.2182
Å
晶胞参数 c
10.2370
Å
α 角
66.09
°
β 角
89.99
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Pm8ZrAs4
Pm
8.00 · 61.5%
Zr
1.00 · 7.7%
As
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1966
eV/atom
形成能
-0.7434
eV/atom
校正后总能量
-74.8151
eV
原始总能量
-74.8150
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
13.4877
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1315_spg6

分解产物

Pm Zr PmAs

计算时间

2025-06-02 09:41:49

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: agm098009623).

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 agm098009623
data_agm098009623
_cell_length_a     3.96498
_cell_length_b     10.21825
_cell_length_c     10.23699
_cell_angle_alpha  66.08687
_cell_angle_beta   89.99424
_cell_angle_gamma  89.99236
_cell_volume       379.15079
_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
  Pm1 Pm 0.42318 0.02051 0.37122 1.00000
  Pm2 Pm 0.92300 0.66015 0.91141 1.00000
  Pm3 Pm 0.42316 0.65588 0.58753 1.00000
  Pm4 Pm 0.92309 0.30823 0.74257 1.00000
  Pm5 Pm 0.42297 0.75144 0.18933 1.00000
  Pm6 Pm 0.42344 0.35857 0.41438 1.00000
  Pm7 Pm 0.92304 0.32676 0.12576 1.00000
  Pm8 Pm 0.42295 0.98854 0.73842 1.00000
  Zr1 Zr 0.42287 0.12048 0.02810 1.00000
  As1 As 0.92287 0.95393 0.97104 1.00000
  As2 As 0.42305 0.43377 0.88361 1.00000
  As3 As 0.92329 0.56112 0.42795 1.00000
  As4 As 0.92309 0.86063 0.60869 1.00000
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