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Pm4GaGe

Alexandria ALEX

Alex-ID: agm003733337 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Pm4GaGe
Alex-ID
agm003733337
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
382.08
ų
晶胞参数 a
7.2637
Å
晶胞参数 b
7.2579
Å
晶胞参数 c
7.2476
Å
α 角
90.00
°
β 角
90.08
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm4GaGe
Pm
8.00 · 66.7%
Ga
2.00 · 16.7%
Ge
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1928
eV/atom
形成能
-0.3378
eV/atom
校正后总能量
-57.3515
eV
原始总能量
-57.3515
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.8533
总磁矩
0.0002
μB

其他信息

原型 ID

ABC4_1180_spg14

分解产物

Pm5Ge3 Pm5Ga3 Pm

计算时间

2022-04-18 12:32:28.756222

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: agm003733337).

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 agm003733337
data_agm003733337
_cell_length_a     7.26369
_cell_length_b     7.25786
_cell_length_c     7.24756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.08462
_cell_angle_gamma  90.00000
_cell_volume       382.08227
_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 0.83443 0.66732 0.16917 1.00000
  Pm2 Pm 0.66557 0.16732 0.83083 1.00000
  Pm3 Pm 0.32846 0.33053 0.33247 1.00000
  Pm4 Pm 0.17154 0.83053 0.66753 1.00000
  Pm5 Pm 0.16557 0.33268 0.83083 1.00000
  Pm6 Pm 0.33443 0.83268 0.16917 1.00000
  Pm7 Pm 0.67154 0.66947 0.66753 1.00000
  Pm8 Pm 0.82846 0.16947 0.33247 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.50000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.50000 0.50000 1.00000
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