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Sm3Tm8Th3

Alexandria ALEX

Alex-ID: agm005693028 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Sm3Tm8Th3
Alex-ID
agm005693028
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
445.55
ų
晶胞参数 a
5.5893
Å
晶胞参数 b
9.5951
Å
晶胞参数 c
9.5951
Å
α 角
102.26
°
β 角
73.09
°
γ 角
73.09
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3Tm8Th3
Sm
3.00 · 21.4%
Tm
8.00 · 57.1%
Th
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1666
eV/atom
形成能
0.1542
eV/atom
校正后总能量
-70.0515
eV
原始总能量
-70.0515
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
19.6511
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

Tm2Th Sm SmTm2

计算时间

2023-06-29 11:27:10.150557

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: agm005693028).

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 agm005693028
data_agm005693028
_cell_length_a     5.58935
_cell_length_b     9.59509
_cell_length_c     9.59509
_cell_angle_alpha  102.26349
_cell_angle_beta   73.08775
_cell_angle_gamma  73.08775
_cell_volume       445.55048
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.80641 0.19320 0.19320 1.00000
  Sm3 Sm 0.19359 0.80680 0.80680 1.00000
  Tm1 Tm 0.65811 0.11761 0.56629 1.00000
  Tm2 Tm 0.34189 0.88239 0.43371 1.00000
  Tm3 Tm 0.65811 0.56629 0.11761 1.00000
  Tm4 Tm 0.34189 0.43371 0.88239 1.00000
  Tm5 Tm 0.84138 0.76232 0.55501 1.00000
  Tm6 Tm 0.15862 0.23768 0.44499 1.00000
  Tm7 Tm 0.84138 0.55501 0.76232 1.00000
  Tm8 Tm 0.15862 0.44499 0.23768 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.81379 0.18621 1.00000
  Th3 Th 1.00000 0.18621 0.81379 1.00000
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