Pm5(ErTl)4

Alexandria ALEX

Alex-ID: agm005717876 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Pm5(ErTl)4

Alex-ID

agm005717876

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

397.24

Å³

晶胞参数 a

5.0491

晶胞参数 b

9.2221

晶胞参数 c

9.2221

α 角

85.70

β 角

74.11

γ 角

74.11

组成

元素组成（原子分数）

组成信息

化学式

Pm5(ErTl)4

5.00 · 38.5%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.0067

eV/atom

形成能

-0.2495

eV/atom

校正后总能量

-54.7128

原始总能量

-54.7128

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.1513

总磁矩

-0.0001

μB

其他信息

原型 ID

A4B4C5_12_spg87

分解产物

Pm3Er2Tl3 PmEr2 Pm2Tl

计算时间

2023-07-01 01:13:20.556880

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: agm005717876).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005717876
data_agm005717876
_cell_length_a     5.04914
_cell_length_b     9.22213
_cell_length_c     9.22213
_cell_angle_alpha  85.70223
_cell_angle_beta   74.11238
_cell_angle_gamma  74.11237
_cell_volume       397.23727
_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 0.69239 0.91257 0.70266 1.00000
  Pm2 Pm 0.30761 0.08743 0.29734 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.60495 0.70266 0.08743 1.00000
  Pm5 Pm 0.39505 0.29734 0.91257 1.00000
  Er1 Er 0.90600 0.49367 0.69432 1.00000
  Er2 Er 0.60032 0.30568 0.49367 1.00000
  Er3 Er 0.09400 0.50633 0.30568 1.00000
  Er4 Er 0.39968 0.69432 0.50633 1.00000
  Tl1 Tl 0.76130 0.33515 0.14225 1.00000
  Tl2 Tl 0.23870 0.66485 0.85775 1.00000
  Tl3 Tl 0.90355 0.85775 0.33515 1.00000
  Tl4 Tl 0.09645 0.14225 0.66485 1.00000

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