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ErMnSb

Alexandria ALEX

Alex-ID: agm002288872 · 空间群: Pnma (#62)

基础信息

化学式
ErMnSb
Alex-ID
agm002288872
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
259.96
ų
晶胞参数 a
4.2479
Å
晶胞参数 b
8.2556
Å
晶胞参数 c
7.4129
Å
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
ErMnSb
Sb
4.00 · 33.3%
Mn
4.00 · 33.3%
Er
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2179
eV/atom
形成能
-0.5112
eV/atom
校正后总能量
-77.5538
eV
原始总能量
-77.5537
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
1.9870
总磁矩
11.9880
μB

其他信息

原型 ID

ABC_6_spg62

分解产物

Mn ErSb

计算时间

2018-11-12 08:29:01

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: agm002288872).

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 agm002288872
data_agm002288872
_cell_length_a     4.24786
_cell_length_b     8.25558
_cell_length_c     7.41288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.95885
_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
  Sb1 Sb 0.25000 0.37452 0.74196 1.00000
  Sb2 Sb 0.75000 0.62548 0.25804 1.00000
  Sb3 Sb 0.75000 0.87452 0.75804 1.00000
  Sb4 Sb 0.25000 0.12548 0.24196 1.00000
  Mn1 Mn 0.25000 0.44591 0.37644 1.00000
  Mn2 Mn 0.75000 0.55409 0.62356 1.00000
  Mn3 Mn 0.75000 0.94591 0.12356 1.00000
  Mn4 Mn 0.25000 0.05409 0.87644 1.00000
  Er1 Er 0.25000 0.81547 0.47012 1.00000
  Er2 Er 0.75000 0.18453 0.52988 1.00000
  Er3 Er 0.75000 0.31547 0.02988 1.00000
  Er4 Er 0.25000 0.68453 0.97012 1.00000
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