TbSm(ErIn2)2

Alexandria ALEX

Alex-ID: agm024352802 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式

TbSm(ErIn2)2

Alex-ID

agm024352802

元素数

位点数

空间群

P-4m2 (#115)

晶系

tetragonal

体积

426.68

Å³

晶胞参数 a

7.1309

晶胞参数 b

7.1295

晶胞参数 c

8.3927

α 角

90.02

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

TbSm(ErIn2)2

2.00 · 12.5%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4488

eV/atom

校正后总能量

-66.3012

原始总能量

-66.3012

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

10.4541

总磁矩

0.0010

μB

其他信息

原型 ID

ABC2D4_888_spg123

分解产物

TbSm(ErIn2)2

计算时间

2024-11-07 22:16:04.975152

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: agm024352802).

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 agm024352802
data_agm024352802
_cell_length_a     7.13088
_cell_length_b     7.12951
_cell_length_c     8.39265
_cell_angle_alpha  90.01687
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.67958
_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
  Tb1 Tb 0.50000 0.50024 0.97986 1.00000
  Tb2 Tb 0.00000 0.00014 0.01980 1.00000
  Sm1 Sm 0.50000 0.00012 0.49996 1.00000
  Sm2 Sm 0.50000 0.00018 0.99974 1.00000
  Er1 Er 0.00000 0.00022 0.48177 1.00000
  Er2 Er 0.50000 0.50012 0.51792 1.00000
  Er3 Er 0.00000 0.50009 0.99997 1.00000
  Er4 Er 0.00000 0.50010 0.49971 1.00000
  In1 In 0.23043 0.75802 0.74840 1.00000
  In2 In 0.25804 0.73080 0.25129 1.00000
  In3 In 0.76951 0.24223 0.74843 1.00000
  In4 In 0.74187 0.26956 0.25126 1.00000
  In5 In 0.74196 0.73080 0.25129 1.00000
  In6 In 0.25813 0.26956 0.25126 1.00000
  In7 In 0.76957 0.75802 0.74840 1.00000
  In8 In 0.23049 0.24223 0.74843 1.00000

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