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Er3Th5Sc4

Alexandria ALEX

Alex-ID: agm005695726 · 空间群: P-1 (#2)

基础信息

化学式
Er3Th5Sc4
Alex-ID
agm005695726
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
357.81
ų
晶胞参数 a
6.0206
Å
晶胞参数 b
9.0666
Å
晶胞参数 c
15.1559
Å
α 角
151.58
°
β 角
101.23
°
γ 角
90.25
°

组成

元素组成(原子分数)
组成信息
化学式
Er3Th5Sc4
Er
3.00 · 25.0%
Th
5.00 · 41.7%
Sc
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1791
eV/atom
形成能
0.1727
eV/atom
校正后总能量
-74.0539
eV
原始总能量
-74.0539
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
22.7820
总磁矩
0.0034
μB

其他信息

原型 ID

A3B4C5_132_spg2

分解产物

Er2Th Th Sc

计算时间

2023-06-30 23:52:57.805212

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: agm005695726).

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 agm005695726
data_agm005695726
_cell_length_a     6.02057
_cell_length_b     9.06662
_cell_length_c     15.15591
_cell_angle_alpha  151.58378
_cell_angle_beta   101.22612
_cell_angle_gamma  90.24704
_cell_volume       357.81182
_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 0.75270 0.38886 0.50817 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.24730 0.61114 0.49183 1.00000
  Th1 Th 0.37468 0.66003 0.75698 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.53388 0.37580 0.03217 1.00000
  Th4 Th 0.46612 0.62420 0.96783 1.00000
  Th5 Th 0.62532 0.33997 0.24302 1.00000
  Sc1 Sc 0.89010 0.12204 0.76810 1.00000
  Sc2 Sc 0.95985 0.75938 0.94849 1.00000
  Sc3 Sc 0.04015 0.24062 0.05151 1.00000
  Sc4 Sc 0.10990 0.87796 0.23190 1.00000
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