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Er4Tm2ThSc

Alexandria ALEX

Alex-ID: agm004863380 · 空间群: P4/mmm (#123)

基础信息

化学式
Er4Tm2ThSc
Alex-ID
agm004863380
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
239.29
ų
晶胞参数 a
4.9325
Å
晶胞参数 b
4.9123
Å
晶胞参数 c
11.0291
Å
α 角
63.56
°
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
Er4Tm2ThSc
Er
4.00 · 50.0%
Tm
2.00 · 25.0%
Th
1.00 · 12.5%
Sc
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0692
eV/atom
形成能
0.0433
eV/atom
校正后总能量
-40.6018
eV
原始总能量
-40.6018
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
13.1947
总磁矩
-0.0023
μB

其他信息

原型 ID

ABC2D4_443_spg123

分解产物

Er2Tm ErTm2 Tm(ThSc3)2 Er2Th

计算时间

2023-01-29 03:47:20.634178

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: agm004863380).

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 agm004863380
data_agm004863380
_cell_length_a     4.93252
_cell_length_b     4.91227
_cell_length_c     11.02908
_cell_angle_alpha  63.56340
_cell_angle_beta   89.99987
_cell_angle_gamma  89.99851
_cell_volume       239.28852
_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 0.99999 0.74589 0.75374 1.00000
  Er2 Er 0.00001 0.25411 0.24626 1.00000
  Er3 Er 0.49999 0.75367 0.24676 1.00000
  Er4 Er 0.50001 0.24633 0.75324 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 1.00000 1.00000
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