Tm3CSe2

Alexandria ALEX

Alex-ID: agm034851889 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Tm3CSe2

Alex-ID

agm034851889

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

491.03

Å³

晶胞参数 a

12.6756

晶胞参数 b

12.0850

晶胞参数 c

6.7362

α 角

79.11

β 角

69.43

γ 角

31.46

组成

元素组成（原子分数）

组成信息

化学式

Tm3CSe2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3955

eV/atom

校正后总能量

-151.9713

原始总能量

-151.9713

电子结构

间接带隙

0.0000

直接带隙

0.0137

费米能级态密度

5.3314

总磁矩

-0.0003

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Tm3CSe2

计算时间

2024-12-30 23:46:17

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: agm034851889).

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 agm034851889
data_agm034851889
_cell_length_a     12.67564
_cell_length_b     12.08498
_cell_length_c     6.73623
_cell_angle_alpha  79.11286
_cell_angle_beta   69.42963
_cell_angle_gamma  31.45751
_cell_volume       491.02820
_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 0.65801 0.15959 0.88018 1.00000
  Tm2 Tm 0.15959 0.65801 0.30222 1.00000
  Tm3 Tm 0.59199 0.09041 0.36982 1.00000
  Tm4 Tm 0.09041 0.59199 0.94778 1.00000
  Tm5 Tm 0.45597 0.04403 0.04403 1.00000
  Tm6 Tm 0.04403 0.45597 0.45597 1.00000
  Tm7 Tm 0.94778 0.36982 0.09041 1.00000
  Tm8 Tm 0.36982 0.94778 0.59199 1.00000
  Tm9 Tm 0.30222 0.88018 0.15959 1.00000
  Tm10 Tm 0.88018 0.30222 0.65801 1.00000
  Tm11 Tm 0.79403 0.20597 0.20597 1.00000
  Tm12 Tm 0.20597 0.79403 0.79403 1.00000
  C1 C 0.91612 0.91612 0.08388 1.00000
  C2 C 0.33388 0.33388 0.16612 1.00000
  C3 C 0.16612 0.16612 0.33388 1.00000
  C4 C 0.08388 0.08388 0.91612 1.00000
  Se1 Se 0.99589 0.99589 0.50411 1.00000
  Se2 Se 0.42097 0.42097 0.57903 1.00000
  Se3 Se 0.82903 0.82903 0.67097 1.00000
  Se4 Se 0.25411 0.25411 0.74589 1.00000
  Se5 Se 0.74589 0.74589 0.25411 1.00000
  Se6 Se 0.67097 0.67097 0.82903 1.00000
  Se7 Se 0.57903 0.57903 0.42097 1.00000
  Se8 Se 0.50411 0.50411 0.99589 1.00000

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