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BaCrNi

Alexandria ALEX

Alex-ID: agm003060100 · 空间群: Cm (#8)

基础信息

化学式
BaCrNi
Alex-ID
agm003060100
元素数
3
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
147.64
ų
晶胞参数 a
6.4387
Å
晶胞参数 b
8.6754
Å
晶胞参数 c
6.2941
Å
α 角
47.76
°
β 角
106.62
°
γ 角
67.69
°

组成

元素组成(原子分数)
组成信息
化学式
BaCrNi
Cr
2.00 · 33.3%
Ba
2.00 · 33.3%
Ni
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.4180
eV/atom
形成能
0.3943
eV/atom
校正后总能量
-32.2940
eV
原始总能量
-32.2940
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
2.4030
总磁矩
-0.0360
μB

其他信息

原型 ID

ABC_51_spg12

分解产物

Ba6Ni Cr Ba2Ni3

计算时间

2015-04-13 12:12:57

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: agm003060100).

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 agm003060100
data_agm003060100
_cell_length_a     6.43868
_cell_length_b     8.67543
_cell_length_c     6.29408
_cell_angle_alpha  47.76272
_cell_angle_beta   106.61623
_cell_angle_gamma  67.69123
_cell_volume       147.63775
_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
  Cr1 Cr 0.29321 0.00549 0.14383 1.00000
  Cr2 Cr 0.70561 0.62901 0.30875 1.00000
  Ba1 Ba 0.14488 0.42908 0.14795 1.00000
  Ba2 Ba 0.59199 0.28785 0.87801 1.00000
  Ni1 Ni 0.40782 0.74192 0.78563 1.00000
  Ni2 Ni 0.99367 0.11787 0.61955 1.00000
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