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Tm4Th3Sc2

Alexandria ALEX

Alex-ID: agm005686990 · 空间群: C2/c (#15)

基础信息

化学式
Tm4Th3Sc2
Alex-ID
agm005686990
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
530.17
ų
晶胞参数 a
5.9080
Å
晶胞参数 b
9.7844
Å
晶胞参数 c
9.7844
Å
α 角
71.21
°
β 角
83.46
°
γ 角
83.46
°

组成

元素组成(原子分数)
组成信息
化学式
Tm4Th3Sc2
Tm
8.00 · 44.4%
Th
6.00 · 33.3%
Sc
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1720
eV/atom
形成能
0.1317
eV/atom
校正后总能量
-103.2613
eV
原始总能量
-103.2613
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
29.0171
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_422_spg15

分解产物

Tm(ThSc3)2 Tm2Th Th

计算时间

2023-06-28 04:29:10.185479

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: agm005686990).

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 agm005686990
data_agm005686990
_cell_length_a     5.90800
_cell_length_b     9.78440
_cell_length_c     9.78440
_cell_angle_alpha  71.20928
_cell_angle_beta   83.45587
_cell_angle_gamma  83.45586
_cell_volume       530.16665
_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 0.52765 0.07227 0.81626 1.00000
  Tm2 Tm 0.97235 0.18374 0.92773 1.00000
  Tm3 Tm 0.47235 0.92773 0.18374 1.00000
  Tm4 Tm 0.02765 0.81626 0.07227 1.00000
  Tm5 Tm 0.62623 0.83745 0.59435 1.00000
  Tm6 Tm 0.87377 0.40565 0.16255 1.00000
  Tm7 Tm 0.37377 0.16255 0.40565 1.00000
  Tm8 Tm 0.12623 0.59435 0.83745 1.00000
  Th1 Th 0.07352 0.95700 0.70222 1.00000
  Th2 Th 0.42648 0.29778 0.04300 1.00000
  Th3 Th 0.92648 0.04300 0.29778 1.00000
  Th4 Th 0.57352 0.70222 0.95700 1.00000
  Th5 Th 0.25000 0.37976 0.62024 1.00000
  Th6 Th 0.75000 0.62024 0.37976 1.00000
  Sc1 Sc 0.19402 0.73407 0.48118 1.00000
  Sc2 Sc 0.30598 0.51882 0.26593 1.00000
  Sc3 Sc 0.80598 0.26593 0.51882 1.00000
  Sc4 Sc 0.69402 0.48118 0.73407 1.00000
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