Er4Ge3Pt

Alexandria ALEX

Alex-ID: agm003552809 · 空间群: Pmm2 (#25)

Alexandria Database API

基础信息

化学式

Er4Ge3Pt

Alex-ID

agm003552809

元素数

位点数

空间群

Pmm2 (#25)

晶系

orthorhombic

体积

178.73

Å³

晶胞参数 a

4.1000

晶胞参数 b

4.0616

晶胞参数 c

10.7327

α 角

90.00

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

Er4Ge3Pt

4.00 · 50.0%

3.00 · 37.5%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.0196

eV/atom

形成能

-0.9542

eV/atom

校正后总能量

-45.8255

原始总能量

-45.8255

电子结构

间接带隙

0.0000

直接带隙

0.0558

费米能级态密度

4.6217

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_77_spg25

分解产物

ErGe Er2GePt

计算时间

2022-03-22 12:45:26.884166

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: agm003552809).

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 agm003552809
data_agm003552809
_cell_length_a     4.09999
_cell_length_b     4.06157
_cell_length_c     10.73273
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.72548
_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 0.50000 0.50000 0.35528 1.00000
  Er2 Er 0.00000 0.50000 0.86518 1.00000
  Er3 Er 0.00000 0.00000 0.13572 1.00000
  Er4 Er 0.50000 0.00000 0.63931 1.00000
  Ge1 Ge 0.00000 0.50000 0.58674 1.00000
  Ge2 Ge 0.00000 0.00000 0.41862 1.00000
  Ge3 Ge 0.50000 0.00000 0.91261 1.00000
  Pt1 Pt 0.50000 0.50000 0.08655 1.00000

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