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Tm8Th3Sc2

Alexandria ALEX

Alex-ID: agm005606599 · 空间群: P-1 (#2)

基础信息

化学式
Tm8Th3Sc2
Alex-ID
agm005606599
元素数
3
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
387.71
ų
晶胞参数 a
6.0537
Å
晶胞参数 b
6.0522
Å
晶胞参数 c
10.9222
Å
α 角
79.66
°
β 角
89.83
°
γ 角
99.79
°

组成

元素组成(原子分数)
组成信息
化学式
Tm8Th3Sc2
Tm
8.00 · 61.5%
Th
3.00 · 23.1%
Sc
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.0730
eV/atom
形成能
0.0430
eV/atom
校正后总能量
-70.1433
eV
原始总能量
-70.1433
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0192
eV
费米能级态密度
20.3767
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C8_364_spg2

分解产物

Tm(ThSc3)2 Tm Tm2Th

计算时间

2023-06-16 08:45:01.458279

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: agm005606599).

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 agm005606599
data_agm005606599
_cell_length_a     6.05367
_cell_length_b     6.05225
_cell_length_c     10.92224
_cell_angle_alpha  79.66012
_cell_angle_beta   89.82762
_cell_angle_gamma  99.78669
_cell_volume       387.71259
_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 0.07774 0.46261 0.15603 1.00000
  Tm2 Tm 0.92226 0.53739 0.84397 1.00000
  Tm3 Tm 0.15217 0.92421 0.31112 1.00000
  Tm4 Tm 0.84783 0.07579 0.68888 1.00000
  Tm5 Tm 0.30724 0.84272 0.61190 1.00000
  Tm6 Tm 0.39044 0.30686 0.76452 1.00000
  Tm7 Tm 0.60956 0.69314 0.23548 1.00000
  Tm8 Tm 0.69276 0.15728 0.38810 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.53899 0.23295 0.07602 1.00000
  Th3 Th 0.46101 0.76705 0.92398 1.00000
  Sc1 Sc 0.76955 0.61323 0.53642 1.00000
  Sc2 Sc 0.23045 0.38677 0.46358 1.00000
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