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CrNiSn

Alexandria ALEX

Alex-ID: agm002145481 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
CrNiSn
Alex-ID
agm002145481
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
186.82
ų
晶胞参数 a
4.3569
Å
晶胞参数 b
5.6835
Å
晶胞参数 c
7.5445
Å
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
CrNiSn
Ni
4.00 · 33.3%
Sn
4.00 · 33.3%
Cr
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1877
eV/atom
形成能
0.0212
eV/atom
校正后总能量
-77.3857
eV
原始总能量
-77.3857
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
6.3923
总磁矩
13.6726
μB

其他信息

原型 ID

ABC_439_spg194

分解产物

Ni3Sn4 Ni6Sn5 Cr

计算时间

2018-06-11 22:34:18

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: agm002145481).

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 agm002145481
data_agm002145481
_cell_length_a     4.35691
_cell_length_b     5.68348
_cell_length_c     7.54446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.81875
_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
  Ni1 Ni 0.75000 0.75032 0.58314 1.00000
  Ni2 Ni 0.25000 0.24968 0.41686 1.00000
  Ni3 Ni 0.75000 0.25032 0.91686 1.00000
  Ni4 Ni 0.25000 0.74968 0.08314 1.00000
  Sn1 Sn 0.75000 0.75032 0.91658 1.00000
  Sn2 Sn 0.25000 0.24968 0.08342 1.00000
  Sn3 Sn 0.75000 0.25032 0.58342 1.00000
  Sn4 Sn 0.25000 0.74968 0.41658 1.00000
  Cr1 Cr 0.75000 0.99984 0.25013 1.00000
  Cr2 Cr 0.25000 0.00016 0.74987 1.00000
  Cr3 Cr 0.75000 0.49984 0.24987 1.00000
  Cr4 Cr 0.25000 0.50016 0.75013 1.00000
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