导航

HEAS Data Platform · 材料科学计算数据库

Y2ErTmBi4

Alexandria ALEX

Alex-ID: agm039766652 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Y2ErTmBi4
Alex-ID
agm039766652
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
502.59
ų
晶胞参数 a
8.9241
Å
晶胞参数 b
8.9241
Å
晶胞参数 c
8.9241
Å
α 角
120.00
°
β 角
119.99
°
γ 角
90.01
°

组成

元素组成（原子分数）
组成信息
化学式
Y2ErTmBi4
Y
4.00 · 25.0%
Er
2.00 · 12.5%
Tm
2.00 · 12.5%
Bi
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0057
eV/atom
形成能
-0.8468
eV/atom
校正后总能量
-88.5182
eV
原始总能量
-88.5182
eV

电子结构

间接带隙
0.0001
eV
直接带隙
0.0001
eV
费米能级态密度
3.1366
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

ErTm3Bi4 Y3ErBi4

计算时间

2025-01-07 04:43:52

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: agm039766652).

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 agm039766652
data_agm039766652
_cell_length_a     8.92406
_cell_length_b     8.92406
_cell_length_c     8.92406
_cell_angle_alpha  120.00002
_cell_angle_beta   119.98605
_cell_angle_gamma  90.01207
_cell_volume       502.59475
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.75316 0.25130 0.50186 1.00000
  Bi2 Bi 0.24944 0.25130 0.99814 1.00000
  Bi3 Bi 0.75056 0.74870 0.00186 1.00000
  Bi4 Bi 0.24684 0.74870 0.49814 1.00000
  Bi5 Bi 0.24905 0.25167 0.50262 1.00000
  Bi6 Bi 0.24905 0.74643 0.99738 1.00000
  Bi7 Bi 0.75095 0.25357 0.00262 1.00000
  Bi8 Bi 0.75095 0.74833 0.49738 1.00000
获取直接链接