Sm4TmSc2

Alexandria ALEX

Alex-ID: agm005877992 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Sm4TmSc2

Alex-ID

agm005877992

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

878.08

Å³

晶胞参数 a

7.0360

晶胞参数 b

11.1713

晶胞参数 c

11.1713

α 角

90.02

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sm4TmSc2

16.00 · 57.1%

4.00 · 14.3%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.1709

eV/atom

形成能

0.1700

eV/atom

校正后总能量

-139.3548

原始总能量

-139.3548

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

43.2784

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_3077_spg123

分解产物

Sm SmTm2 Sc

计算时间

2023-10-15 20:58:36

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: agm005877992).

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 agm005877992
data_agm005877992
_cell_length_a     7.03603
_cell_length_b     11.17132
_cell_length_c     11.17132
_cell_angle_alpha  90.01795
_cell_angle_beta   89.99984
_cell_angle_gamma  90.00016
_cell_volume       878.08451
_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 0.25006 0.28305 0.50001 1.00000
  Sm2 Sm 0.75006 0.28289 0.50002 1.00000
  Sm3 Sm 0.25006 0.99998 0.21711 1.00000
  Sm4 Sm 0.75006 0.00001 0.78305 1.00000
  Sm5 Sm 0.75006 0.99999 0.21695 1.00000
  Sm6 Sm 0.25006 0.00002 0.78289 1.00000
  Sm7 Sm 0.75006 0.71711 0.49998 1.00000
  Sm8 Sm 0.25006 0.71695 0.49999 1.00000
  Sm9 Sm 0.24994 0.78305 0.00001 1.00000
  Sm10 Sm 0.74994 0.78289 0.00002 1.00000
  Sm11 Sm 0.24994 0.49998 0.71711 1.00000
  Sm12 Sm 0.74994 0.50001 0.28305 1.00000
  Sm13 Sm 0.74994 0.49999 0.71695 1.00000
  Sm14 Sm 0.24994 0.50002 0.28289 1.00000
  Sm15 Sm 0.74994 0.21711 0.99998 1.00000
  Sm16 Sm 0.24994 0.21695 0.99999 1.00000
  Tm1 Tm 0.50012 0.00000 0.50000 1.00000
  Tm2 Tm 0.00012 0.00000 0.50000 1.00000
  Tm3 Tm 0.49988 0.50000 0.00000 1.00000
  Tm4 Tm 0.99988 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.25000 0.25000 1.00000
  Sc2 Sc 1.00000 0.25000 0.75000 1.00000
  Sc3 Sc 0.00000 0.75000 0.25000 1.00000
  Sc4 Sc 0.50000 0.75000 0.75000 1.00000
  Sc5 Sc 0.50000 0.75000 0.25000 1.00000
  Sc6 Sc 0.00000 0.75000 0.75000 1.00000
  Sc7 Sc 0.50000 0.25000 0.75000 1.00000
  Sc8 Sc 1.00000 0.25000 0.25000 1.00000

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