ErTm(FeSi)4

Alexandria ALEX

Alex-ID: agm022024928 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

ErTm(FeSi)4

Alex-ID

agm022024928

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

146.56

Å³

晶胞参数 a

3.9335

晶胞参数 b

3.9335

晶胞参数 c

9.4724

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

ErTm(FeSi)4

1.00 · 10.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0020

eV/atom

形成能

-0.6794

eV/atom

校正后总能量

-71.3716

原始总能量

-71.3716

电子结构

间接带隙

0.0000

直接带隙

0.0121

费米能级态密度

10.9521

总磁矩

0.1520

μB

其他信息

原型 ID

ABC4D4_26_spg123

分解产物

Er(FeSi)2 Tm(FeSi)2

计算时间

2024-11-28 02:01:30.489446

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: agm022024928).

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 agm022024928
data_agm022024928
_cell_length_a     3.93354
_cell_length_b     3.93354
_cell_length_c     9.47235
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.56304
_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 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.00000 0.25050 1.00000
  Fe2 Fe 0.00000 0.50000 0.74950 1.00000
  Fe3 Fe 0.00000 0.50000 0.25050 1.00000
  Fe4 Fe 0.50000 0.00000 0.74950 1.00000
  Si1 Si 0.00000 0.00000 0.13270 1.00000
  Si2 Si 0.50000 0.50000 0.63197 1.00000
  Si3 Si 0.50000 0.50000 0.36803 1.00000
  Si4 Si 0.00000 0.00000 0.86730 1.00000

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