导航

HEAS Data Platform · 材料科学计算数据库

Pm3Ho3Tm

Alexandria ALEX

Alex-ID: agm005880098 · 空间群: R-3 (#148)

基础信息

化学式
Pm3Ho3Tm
Alex-ID
agm005880098
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
475.69
ų
晶胞参数 a
6.1986
Å
晶胞参数 b
6.1986
Å
晶胞参数 c
14.7369
Å
α 角
77.86
°
β 角
77.86
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Ho3Tm
Pm
6.00 · 42.9%
Ho
6.00 · 42.9%
Tm
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1701
eV/atom
形成能
0.1648
eV/atom
校正后总能量
-62.6105
eV
原始总能量
-62.6105
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0190
eV
费米能级态密度
21.3178
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_698_spg148

分解产物

Pm3Ho5 Pm PmTm2

计算时间

2023-08-06 13:49:46.841118

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: agm005880098).

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 agm005880098
data_agm005880098
_cell_length_a     6.19861
_cell_length_b     6.19861
_cell_length_c     14.73693
_cell_angle_alpha  77.85960
_cell_angle_beta   77.85946
_cell_angle_gamma  59.99979
_cell_volume       475.69265
_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 0.19984 0.86886 0.39316 1.00000
  Pm2 Pm 0.53814 0.19984 0.39316 1.00000
  Pm3 Pm 0.86886 0.53814 0.39316 1.00000
  Pm4 Pm 0.13114 0.46186 0.60684 1.00000
  Pm5 Pm 0.46186 0.80016 0.60684 1.00000
  Pm6 Pm 0.80016 0.13114 0.60684 1.00000
  Ho1 Ho 0.93573 0.26918 0.19303 1.00000
  Ho2 Ho 0.60206 0.93573 0.19303 1.00000
  Ho3 Ho 0.26918 0.60206 0.19303 1.00000
  Ho4 Ho 0.73082 0.39794 0.80697 1.00000
  Ho5 Ho 0.39794 0.06427 0.80697 1.00000
  Ho6 Ho 0.06427 0.73082 0.80697 1.00000
  Tm1 Tm 0.66668 0.66668 0.99994 1.00000
  Tm2 Tm 0.33332 0.33332 0.00006 1.00000
获取直接链接