Sm2ZnGa4Ni3

Alexandria ALEX

Alex-ID: agm004530808 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式

Sm2ZnGa4Ni3

Alex-ID

agm004530808

元素数

位点数

空间群

P-4m2 (#115)

晶系

tetragonal

体积

173.68

Å³

晶胞参数 a

4.1187

晶胞参数 b

4.1187

晶胞参数 c

10.2380

α 角

90.00

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

Sm2ZnGa4Ni3

2.00 · 20.0%

1.00 · 10.0%

4.00 · 40.0%

3.00 · 30.0%

能量与稳定性

凸包上方能量

0.0225

eV/atom

形成能

-0.5421

eV/atom

校正后总能量

-45.6148

原始总能量

-45.6148

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.3994

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

SmGa2Ni SmZn3Ni2 Sm2Ga5Ni3

计算时间

2022-06-21 18:02:24.612484

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: agm004530808).

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 agm004530808
data_agm004530808
_cell_length_a     4.11875
_cell_length_b     4.11875
_cell_length_c     10.23798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.67792
_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 0.00000 0.24232 1.00000
  Sm2 Sm 0.00000 0.50000 0.75768 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.63879 1.00000
  Ga4 Ga 0.00000 0.50000 0.36121 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.87093 1.00000
  Ni3 Ni 0.00000 0.50000 0.12907 1.00000

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