Sm7Tm12In

Alexandria ALEX

Alex-ID: agm005808613 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sm7Tm12In

Alex-ID

agm005808613

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

616.51

Å³

晶胞参数 a

9.3151

晶胞参数 b

6.1026

晶胞参数 c

11.1048

α 角

100.30

β 角

83.16

γ 角

89.93

组成

元素组成（原子分数）

组成信息

化学式

Sm7Tm12In

7.00 · 35.0%

12.00 · 60.0%

1.00 · 5.0%

能量与稳定性

凸包上方能量

0.0439

eV/atom

形成能

-0.0118

eV/atom

校正后总能量

-89.7284

原始总能量

-89.7284

电子结构

间接带隙

0.0000

直接带隙

0.0070

费米能级态密度

27.6951

总磁矩

0.0000

μB

其他信息

原型 ID

AB7C12_103_spg2

分解产物

SmTm2 Sm2Tm7 Sm3In

计算时间

2023-07-16 02:25:16.305870

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: agm005808613).

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 agm005808613
data_agm005808613
_cell_length_a     9.31514
_cell_length_b     6.10258
_cell_length_c     11.10479
_cell_angle_alpha  100.29836
_cell_angle_beta   83.15838
_cell_angle_gamma  89.93015
_cell_volume       616.51120
_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 0.24574 0.74748 0.75127 1.00000
  Sm2 Sm 0.30135 0.29489 0.90018 1.00000
  Sm3 Sm 0.14716 0.65133 0.44595 1.00000
  Sm4 Sm 0.50000 0.50000 0.50000 1.00000
  Sm5 Sm 0.85284 0.34867 0.55405 1.00000
  Sm6 Sm 0.69865 0.70511 0.09982 1.00000
  Sm7 Sm 0.75426 0.25252 0.24873 1.00000
  Tm1 Tm 0.95010 0.44602 0.85434 1.00000
  Tm2 Tm 0.65256 0.15023 0.95038 1.00000
  Tm3 Tm 0.44855 0.95217 0.34749 1.00000
  Tm4 Tm 0.89944 0.90003 0.70729 1.00000
  Tm5 Tm 0.19965 0.19938 0.59755 1.00000
  Tm6 Tm 0.59720 0.59494 0.80214 1.00000
  Tm7 Tm 0.40280 0.40506 0.19786 1.00000
  Tm8 Tm 0.80035 0.80062 0.40245 1.00000
  Tm9 Tm 0.10056 0.09997 0.29271 1.00000
  Tm10 Tm 0.55145 0.04783 0.65251 1.00000
  Tm11 Tm 0.34744 0.84977 0.04962 1.00000
  Tm12 Tm 0.04990 0.55398 0.14566 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000

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