Sm4Zr2Sn5

Alexandria ALEX

Alex-ID: agm012226552 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Sm4Zr2Sn5

Alex-ID

agm012226552

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

597.77

Å³

晶胞参数 a

11.6235

晶胞参数 b

11.6235

晶胞参数 c

11.6235

α 角

148.89

β 角

132.07

γ 角

58.25

组成

元素组成（原子分数）

组成信息

化学式

Sm4Zr2Sn5

8.00 · 36.4%

4.00 · 18.2%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.0070

eV/atom

形成能

-0.7175

eV/atom

校正后总能量

-127.7931

原始总能量

-127.7931

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

11.2303

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_36_spg72

分解产物

Sm2Zr3Sn4 Sm5Sn4 SmSn

计算时间

2024-11-01 13:09:49.982837

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: agm012226552).

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 agm012226552
data_agm012226552
_cell_length_a     11.62347
_cell_length_b     11.62347
_cell_length_c     11.62347
_cell_angle_alpha  148.88557
_cell_angle_beta   132.06940
_cell_angle_gamma  58.25315
_cell_volume       597.77178
_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 0.33362 0.55713 0.77649 1.00000
  Sm2 Sm 0.66638 0.44287 0.22351 1.00000
  Sm3 Sm 0.21936 0.94287 0.27649 1.00000
  Sm4 Sm 0.78064 0.05713 0.72351 1.00000
  Sm5 Sm 0.74377 0.85392 0.88985 1.00000
  Sm6 Sm 0.25623 0.14608 0.11015 1.00000
  Sm7 Sm 0.03594 0.64608 0.38985 1.00000
  Sm8 Sm 0.96406 0.35392 0.61015 1.00000
  Zr1 Zr 0.30136 0.55136 0.25000 1.00000
  Zr2 Zr 0.69864 0.94864 0.25000 1.00000
  Zr3 Zr 0.69864 0.44864 0.75000 1.00000
  Zr4 Zr 0.30136 0.05136 0.75000 1.00000
  Sn1 Sn 0.00000 0.25000 0.25000 1.00000
  Sn2 Sn 0.00000 0.75000 0.75000 1.00000
  Sn3 Sn 0.51603 0.91626 0.59977 1.00000
  Sn4 Sn 0.48397 0.08374 0.40023 1.00000
  Sn5 Sn 0.68352 0.58374 0.09977 1.00000
  Sn6 Sn 0.31648 0.41626 0.90023 1.00000
  Sn7 Sn 0.41415 0.70900 0.70515 1.00000
  Sn8 Sn 0.58585 0.29100 0.29485 1.00000
  Sn9 Sn 0.00385 0.20900 0.79485 1.00000
  Sn10 Sn 0.99615 0.79100 0.20515 1.00000

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