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Er8ThSc2

Alexandria ALEX

Alex-ID: agm005991702 · 空间群: Immm (#71)

基础信息

化学式
Er8ThSc2
Alex-ID
agm005991702
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
333.11
ų
晶胞参数 a
5.2544
Å
晶胞参数 b
8.1465
Å
晶胞参数 c
9.1680
Å
α 角
116.38
°
β 角
106.65
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er8ThSc2
Er
8.00 · 72.7%
Th
1.00 · 9.1%
Sc
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1365
eV/atom
形成能
0.1318
eV/atom
校正后总能量
-55.1384
eV
原始总能量
-55.1384
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
20.1146
总磁矩
-0.0042
μB

其他信息

原型 ID

AB2C8_743_spg71

分解产物

Er8Th Sc

计算时间

2023-09-29 23:19:14

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: agm005991702).

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 agm005991702
data_agm005991702
_cell_length_a     5.25441
_cell_length_b     8.14654
_cell_length_c     9.16802
_cell_angle_alpha  116.37885
_cell_angle_beta   106.65223
_cell_angle_gamma  90.00000
_cell_volume       333.10617
_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 0.64750 0.85442 0.29500 1.00000
  Er2 Er 0.35253 0.55941 0.70506 1.00000
  Er3 Er 0.15879 0.15883 0.31758 1.00000
  Er4 Er 0.99999 0.29541 0.99998 1.00000
  Er5 Er 0.84121 0.84117 0.68242 1.00000
  Er6 Er 0.64747 0.44059 0.29494 1.00000
  Er7 Er 0.35250 0.14558 0.70500 1.00000
  Er8 Er 0.00001 0.70459 0.00002 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.20065 0.70061 0.40129 1.00000
  Sc2 Sc 0.79935 0.29939 0.59871 1.00000
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