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Ac3Ni2I

Alexandria ALEX

Alex-ID: agm005754665 · 空间群: Cmcm (#63)

基础信息

化学式
Ac3Ni2I
Alex-ID
agm005754665
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
387.33
ų
晶胞参数 a
4.8437
Å
晶胞参数 b
7.8882
Å
晶胞参数 c
10.6518
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.88
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Ni2I
Ac
6.00 · 50.0%
Ni
4.00 · 33.3%
I
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2456
eV/atom
形成能
-0.3288
eV/atom
校正后总能量
-54.8320
eV
原始总能量
-54.8320
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
9.3487
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_39_spg63

分解产物

Ac2Ni2I Ac

计算时间

2023-08-23 05:08:58.829703

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: agm005754665).

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 agm005754665
data_agm005754665
_cell_length_a     4.84374
_cell_length_b     7.88817
_cell_length_c     10.65179
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  107.88005
_cell_volume       387.32897
_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
  Ac1 Ac 0.62098 0.24196 0.04583 1.00000
  Ac2 Ac 0.08403 0.16806 0.75000 1.00000
  Ac3 Ac 0.62098 0.24196 0.45417 1.00000
  Ac4 Ac 0.91597 0.83194 0.25000 1.00000
  Ac5 Ac 0.37902 0.75804 0.95417 1.00000
  Ac6 Ac 0.37902 0.75804 0.54583 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.49281 0.98561 0.25000 1.00000
  Ni4 Ni 0.50719 0.01439 0.75000 1.00000
  I1 I 0.23035 0.46070 0.25000 1.00000
  I2 I 0.76965 0.53930 0.75000 1.00000
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