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Pm4GaAsI2

Alexandria ALEX

Alex-ID: agm004836631 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Pm4GaAsI2
Alex-ID
agm004836631
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
246.58
ų
晶胞参数 a
4.3430
Å
晶胞参数 b
7.4675
Å
晶胞参数 c
8.0117
Å
α 角
108.37
°
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
Pm4GaAsI2
Pm
4.00 · 50.0%
Ga
1.00 · 12.5%
As
1.00 · 12.5%
I
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0576
eV/atom
形成能
-1.0394
eV/atom
校正后总能量
-38.0964
eV
原始总能量
-38.0964
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0374
eV
费米能级态密度
4.1538
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Pm5Ga3 Pm2AsI2 Pm

计算时间

2022-07-14 08:52:30.228313

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: agm004836631).

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 agm004836631
data_agm004836631
_cell_length_a     4.34296
_cell_length_b     7.46751
_cell_length_c     8.01174
_cell_angle_alpha  108.37283
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.58496
_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 0.50000 0.23088 0.20116 1.00000
  Pm2 Pm 0.50000 0.76912 0.79884 1.00000
  Pm3 Pm 0.00000 0.26534 0.80197 1.00000
  Pm4 Pm 0.00000 0.73466 0.19803 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
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