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Tm3ScIn2

Alexandria ALEX

Alex-ID: agm012199025 · 空间群: Imma (#74)

基础信息

化学式
Tm3ScIn2
Alex-ID
agm012199025
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
317.53
ų
晶胞参数 a
9.1042
Å
晶胞参数 b
9.1042
Å
晶胞参数 c
8.1134
Å
α 角
63.54
°
β 角
116.46
°
γ 角
147.80
°

组成

元素组成(原子分数)
组成信息
化学式
Tm3ScIn2
Tm
6.00 · 50.0%
Sc
2.00 · 16.7%
In
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0574
eV/atom
形成能
-0.2881
eV/atom
校正后总能量
-54.0281
eV
原始总能量
-54.0280
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
12.5598
总磁矩
0.5798
μB

其他信息

原型 ID

AB2C3_898_spg74

分解产物

TmScIn Tm2In

计算时间

2025-04-14 07:48:25

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: agm012199025).

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 agm012199025
data_agm012199025
_cell_length_a     9.10421
_cell_length_b     9.10421
_cell_length_c     8.11341
_cell_angle_alpha  63.54225
_cell_angle_beta   116.45775
_cell_angle_gamma  147.79599
_cell_volume       317.52994
_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
  Tm1 Tm 0.83366 0.16634 0.34863 1.00000
  Tm2 Tm 0.16639 0.83361 0.18135 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.16634 0.83366 0.65137 1.00000
  Tm5 Tm 0.50000 0.50000 0.50000 1.00000
  Tm6 Tm 0.83361 0.16639 0.81865 1.00000
  Sc1 Sc 0.67573 0.32427 0.92579 1.00000
  Sc2 Sc 0.32427 0.67573 0.07421 1.00000
  In1 In 0.33511 0.66489 0.58509 1.00000
  In2 In 0.98312 0.01688 0.23307 1.00000
  In3 In 0.66489 0.33511 0.41491 1.00000
  In4 In 0.01688 0.98312 0.76693 1.00000
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