导航

HEAS Data Platform · 材料科学计算数据库

PmTm3Cd4

Alexandria ALEX

Alex-ID: agm047100455 · 空间群: I4/mmm (#139)

基础信息

化学式
PmTm3Cd4
Alex-ID
agm047100455
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
208.09
ų
晶胞参数 a
8.4152
Å
晶胞参数 b
8.4152
Å
晶胞参数 c
8.4152
Å
α 角
143.66
°
β 角
143.66
°
γ 角
52.34
°

组成

元素组成(原子分数)
组成信息
化学式
PmTm3Cd4
Pm
1.00 · 12.5%
Tm
3.00 · 37.5%
Cd
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0043
eV/atom
形成能
-0.3052
eV/atom
校正后总能量
-24.3006
eV
原始总能量
-24.3006
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
8.6496
总磁矩
0.0127
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

TmCd PmCd

计算时间

2024-12-08 05:14:37

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: agm047100455).

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 agm047100455
data_agm047100455
_cell_length_a     8.41522
_cell_length_b     8.41522
_cell_length_c     8.41522
_cell_angle_alpha  143.65509
_cell_angle_beta   143.65509
_cell_angle_gamma  52.34337
_cell_volume       208.08921
_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 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.25399 0.25399 0.00000 1.00000
  Tm3 Tm 0.74601 0.74601 0.00000 1.00000
  Cd1 Cd 0.37040 0.87040 0.50000 1.00000
  Cd2 Cd 0.62960 0.12960 0.50000 1.00000
  Cd3 Cd 0.12960 0.62960 0.50000 1.00000
  Cd4 Cd 0.87040 0.37040 0.50000 1.00000
获取直接链接