导航

HEAS Data Platform · 材料科学计算数据库

Pm4Y2ThMg

Alexandria ALEX

Alex-ID: agm004855804 · 空间群: P4/mmm (#123)

基础信息

化学式
Pm4Y2ThMg
Alex-ID
agm004855804
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
258.88
ų
晶胞参数 a
5.9126
Å
晶胞参数 b
9.4754
Å
晶胞参数 c
5.9085
Å
α 角
51.45
°
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
Pm4Y2ThMg
Pm
4.00 · 50.0%
Y
2.00 · 25.0%
Th
1.00 · 12.5%
Mg
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1241
eV/atom
形成能
0.0906
eV/atom
校正后总能量
-40.2206
eV
原始总能量
-40.2206
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
12.1462
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_268_spg115

分解产物

Pm5Y PmY2 PmYMg2 Y2Th3

计算时间

2022-07-17 04:36:13.724813

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: agm004855804).

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 agm004855804
data_agm004855804
_cell_length_a     5.91264
_cell_length_b     9.47541
_cell_length_c     5.90852
_cell_angle_alpha  51.45083
_cell_angle_beta   89.99956
_cell_angle_gamma  89.99951
_cell_volume       258.88459
_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 0.00000 0.73924 0.76102 1.00000
  Pm2 Pm 1.00000 0.26076 0.23898 1.00000
  Pm3 Pm 0.50000 0.73880 0.26074 1.00000
  Pm4 Pm 0.50000 0.26121 0.73926 1.00000
  Y1 Y 0.00000 0.00000 1.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 1.00000 1.00000
获取直接链接