Er2TmSb3

Alexandria ALEX

Alex-ID: agm032162068 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Er2TmSb3

Alex-ID

agm032162068

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

695.93

Å³

晶胞参数 a

14.4182

晶胞参数 b

13.7512

晶胞参数 c

7.5202

α 角

79.48

β 角

69.67

γ 角

30.85

组成

元素组成（原子分数）

组成信息

化学式

Er2TmSb3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0024

eV/atom

形成能

-1.0882

eV/atom

校正后总能量

-129.9737

原始总能量

-129.9737

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

2.1112

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

ErTm3Sb4 Er3TmSb4

计算时间

2025-01-21 20:16:27

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: agm032162068).

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 agm032162068
data_agm032162068
_cell_length_a     14.41816
_cell_length_b     13.75119
_cell_length_c     7.52023
_cell_angle_alpha  79.47886
_cell_angle_beta   69.66985
_cell_angle_gamma  30.85129
_cell_volume       695.92652
_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 0.99980 0.99980 0.50020 1.00000
  Er2 Er 0.41680 0.41680 0.58320 1.00000
  Er3 Er 0.83320 0.83320 0.66680 1.00000
  Er4 Er 0.25020 0.25020 0.74980 1.00000
  Er5 Er 0.74980 0.74980 0.25020 1.00000
  Er6 Er 0.66680 0.66680 0.83320 1.00000
  Er7 Er 0.58320 0.58320 0.41680 1.00000
  Er8 Er 0.50020 0.50020 0.99980 1.00000
  Tm1 Tm 0.91663 0.91663 0.08337 1.00000
  Tm2 Tm 0.33337 0.33337 0.16663 1.00000
  Tm3 Tm 0.16663 0.16663 0.33337 1.00000
  Tm4 Tm 0.08337 0.08337 0.91663 1.00000
  Sb1 Sb 0.66635 0.16667 0.83443 1.00000
  Sb2 Sb 0.16667 0.66635 0.33256 1.00000
  Sb3 Sb 0.58365 0.08333 0.41557 1.00000
  Sb4 Sb 0.08333 0.58365 0.91744 1.00000
  Sb5 Sb 0.49898 0.00102 0.00102 1.00000
  Sb6 Sb 0.00102 0.49898 0.49898 1.00000
  Sb7 Sb 0.91744 0.41557 0.08333 1.00000
  Sb8 Sb 0.41557 0.91744 0.58365 1.00000
  Sb9 Sb 0.33256 0.83443 0.16667 1.00000
  Sb10 Sb 0.83443 0.33256 0.66635 1.00000
  Sb11 Sb 0.75102 0.24898 0.24898 1.00000
  Sb12 Sb 0.24898 0.75102 0.75102 1.00000

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