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Pm6GaTc2

Alexandria ALEX

Alex-ID: agm005804427 · 空间群: Immm (#71)

基础信息

化学式
Pm6GaTc2
Alex-ID
agm005804427
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
493.88
ų
晶胞参数 a
8.6390
Å
晶胞参数 b
8.6390
Å
晶胞参数 c
8.6390
Å
α 角
104.81
°
β 角
112.12
°
γ 角
111.58
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6GaTc2
Pm
12.00 · 66.7%
Ga
2.00 · 11.1%
Tc
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0226
eV/atom
形成能
-0.1231
eV/atom
校正后总能量
-106.7458
eV
原始总能量
-106.7458
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0270
eV
费米能级态密度
15.9092
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

Pm5Ga3 Pm PmTc2

计算时间

2023-07-07 06:55:52.602817

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: agm005804427).

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 agm005804427
data_agm005804427
_cell_length_a     8.63897
_cell_length_b     8.63897
_cell_length_c     8.63897
_cell_angle_alpha  104.81325
_cell_angle_beta   112.12285
_cell_angle_gamma  111.57612
_cell_volume       493.87632
_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 0.54318 0.72654 0.81664 1.00000
  Pm2 Pm 0.45682 0.27346 0.18336 1.00000
  Pm3 Pm 0.09009 0.27346 0.81664 1.00000
  Pm4 Pm 0.90991 0.72654 0.18336 1.00000
  Pm5 Pm 0.80321 0.75350 0.55671 1.00000
  Pm6 Pm 0.19679 0.24650 0.44329 1.00000
  Pm7 Pm 0.19679 0.75350 0.95029 1.00000
  Pm8 Pm 0.80321 0.24650 0.04971 1.00000
  Pm9 Pm 0.68836 0.35713 0.66877 1.00000
  Pm10 Pm 0.31164 0.64287 0.33123 1.00000
  Pm11 Pm 0.31164 0.98041 0.66877 1.00000
  Pm12 Pm 0.68836 0.01959 0.33123 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.38788 0.88788 1.00000
  Tc2 Tc 0.50000 0.61212 0.11212 1.00000
  Tc3 Tc 0.68123 0.00000 0.68123 1.00000
  Tc4 Tc 0.31877 1.00000 0.31877 1.00000
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