Sm5Tm3Th2

Alexandria ALEX

Alex-ID: agm005629366 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Sm5Tm3Th2

Alex-ID

agm005629366

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

671.62

Å³

晶胞参数 a

9.0316

晶胞参数 b

9.0537

晶胞参数 c

11.2181

α 角

121.18

β 角

121.13

γ 角

73.52

组成

元素组成（原子分数）

组成信息

化学式

Sm5Tm3Th2

10.00 · 50.0%

6.00 · 30.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.2218

eV/atom

形成能

0.2127

eV/atom

校正后总能量

-99.5005

原始总能量

-99.5005

电子结构

间接带隙

0.0000

直接带隙

0.0064

费米能级态密度

30.4185

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_183_spg15

分解产物

Sm5(TmTh)2 Tm2Th Sm

计算时间

2023-06-25 14:30:02.901248

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: agm005629366).

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 agm005629366
data_agm005629366
_cell_length_a     9.03163
_cell_length_b     9.05368
_cell_length_c     11.21806
_cell_angle_alpha  121.17801
_cell_angle_beta   121.13088
_cell_angle_gamma  73.52416
_cell_volume       671.62423
_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 0.27976 0.52976 0.05951 1.00000
  Sm2 Sm 0.72024 0.47024 0.94049 1.00000
  Sm3 Sm 0.02638 0.77638 0.55276 1.00000
  Sm4 Sm 0.52894 0.27894 0.55788 1.00000
  Sm5 Sm 0.97362 0.22362 0.44724 1.00000
  Sm6 Sm 0.47106 0.72106 0.44212 1.00000
  Sm7 Sm 0.88769 0.63412 0.77010 1.00000
  Sm8 Sm 0.11231 0.36588 0.22990 1.00000
  Sm9 Sm 0.38241 0.13598 0.77010 1.00000
  Sm10 Sm 0.61759 0.86402 0.22990 1.00000
  Tm1 Tm 0.21489 0.96489 0.92979 1.00000
  Tm2 Tm 0.78511 0.03511 0.07021 1.00000
  Tm3 Tm 0.72513 0.47401 0.24290 1.00000
  Tm4 Tm 0.27487 0.52599 0.75710 1.00000
  Tm5 Tm 0.01777 0.76889 0.24290 1.00000
  Tm6 Tm 0.98223 0.23111 0.75710 1.00000
  Th1 Th 0.76314 0.01254 0.75699 1.00000
  Th2 Th 0.23686 0.98746 0.24301 1.00000
  Th3 Th 0.49385 0.74445 0.75699 1.00000
  Th4 Th 0.50615 0.25555 0.24301 1.00000

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