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Ca8SmNi4

Alexandria ALEX

Alex-ID: agm098070580 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Ca8SmNi4
Alex-ID
agm098070580
元素数
3
位点数
13
空间群
Amm2 (#38)
晶系
orthorhombic
体积
361.84
ų
晶胞参数 a
10.3921
Å
晶胞参数 b
3.8760
Å
晶胞参数 c
10.3923
Å
α 角
90.00
°
β 角
120.18
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca8SmNi4
Ca
8.00 · 61.5%
Sm
1.00 · 7.7%
Ni
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0762
eV/atom
形成能
-0.0710
eV/atom
校正后总能量
-44.7987
eV
原始总能量
-44.7987
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.8903
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1607_spg8

分解产物

SmNi Ca2Ni Ca

计算时间

2025-06-02 14:55:45

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: agm098070580).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm098070580
data_agm098070580
_cell_length_a     10.39213
_cell_length_b     3.87600
_cell_length_c     10.39228
_cell_angle_alpha  90.00000
_cell_angle_beta   120.18409
_cell_angle_gamma  90.00000
_cell_volume       361.84395
_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
  Ca1 Ca 0.73040 0.00000 0.10781 1.00000
  Ca2 Ca 0.43326 0.50000 0.13030 1.00000
  Ca3 Ca 0.42201 0.00000 0.42552 1.00000
  Ca4 Ca 0.80552 0.00000 0.80924 1.00000
  Ca5 Ca 0.12348 0.00000 0.50087 1.00000
  Ca6 Ca 0.77302 0.00000 0.45771 1.00000
  Ca7 Ca 0.46494 0.50000 0.76606 1.00000
  Ca8 Ca 0.09958 0.50000 0.79678 1.00000
  Sm1 Sm 0.07080 0.50000 0.16032 1.00000
  Ni1 Ni 0.18543 0.00000 0.04483 1.00000
  Ni2 Ni 0.33736 0.00000 0.89233 1.00000
  Ni3 Ni 0.64766 0.50000 0.58355 1.00000
  Ni4 Ni 0.90654 0.50000 0.32467 1.00000
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