Er5(PtSe)2

Alexandria ALEX

Alex-ID: agm005567167 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Er5(PtSe)2

Alex-ID

agm005567167

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

426.54

Å³

晶胞参数 a

7.5857

晶胞参数 b

7.5593

晶胞参数 c

8.3437

α 角

116.94

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

Er5(PtSe)2

10.00 · 55.6%

4.00 · 22.2%

能量与稳定性

凸包上方能量

0.0381

eV/atom

形成能

-1.3465

eV/atom

校正后总能量

-108.1798

原始总能量

-108.1798

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.7988

总磁矩

-0.0001

μB

其他信息

原型 ID

A2B2C5_59_spg64

分解产物

Er5Pt3 Er6PtSe5 ErPt

计算时间

2023-06-03 08:37:01.236445

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: agm005567167).

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

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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 agm005567167
data_agm005567167
_cell_length_a     7.58566
_cell_length_b     7.55929
_cell_length_c     8.34370
_cell_angle_alpha  116.93592
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.54133
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.84377 0.78984 0.25741 1.00000
  Er4 Er 0.15623 0.46757 0.25741 1.00000
  Er5 Er 0.34377 0.96757 0.25741 1.00000
  Er6 Er 0.65623 0.28984 0.25741 1.00000
  Er7 Er 0.15623 0.21016 0.74259 1.00000
  Er8 Er 0.84377 0.53243 0.74259 1.00000
  Er9 Er 0.65623 0.03243 0.74259 1.00000
  Er10 Er 0.34377 0.71016 0.74259 1.00000
  Pt1 Pt 0.63732 0.86067 0.00000 1.00000
  Pt2 Pt 0.36268 0.13933 1.00000 1.00000
  Pt3 Pt 0.13732 0.63933 1.00000 1.00000
  Pt4 Pt 0.86268 0.36067 0.00000 1.00000
  Se1 Se 0.00000 0.20522 0.41043 1.00000
  Se2 Se 0.50000 0.70522 0.41043 1.00000
  Se3 Se 0.00000 0.79478 0.58957 1.00000
  Se4 Se 0.50000 0.29478 0.58957 1.00000

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