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AcHfNiN3

Alexandria ALEX

Alex-ID: agm005041981 · 空间群: P2_1/m (#11)

基础信息

化学式
AcHfNiN3
Alex-ID
agm005041981
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
173.81
ų
晶胞参数 a
3.3703
Å
晶胞参数 b
7.1389
Å
晶胞参数 c
7.5323
Å
α 角
106.45
°
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
AcHfNiN3
Ac
2.00 · 16.7%
Hf
2.00 · 16.7%
Ni
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1269
eV/atom
形成能
-1.1130
eV/atom
校正后总能量
-100.7619
eV
原始总能量
-100.7619
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
5.4133
总磁矩
1.5926
μB

其他信息

原型 ID

ABCD3_529_spg11

分解产物

AcN2 AcHf4N6 Ni

计算时间

2022-07-09 00:21:50.131492

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: agm005041981).

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 agm005041981
data_agm005041981
_cell_length_a     3.37033
_cell_length_b     7.13893
_cell_length_c     7.53233
_cell_angle_alpha  106.45262
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.81138
_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 0.25000 0.20090 0.22702 1.00000
  Ac2 Ac 0.75000 0.79910 0.77298 1.00000
  Hf1 Hf 0.25000 0.66768 0.14734 1.00000
  Hf2 Hf 0.75000 0.33232 0.85266 1.00000
  Ni1 Ni 0.25000 0.09274 0.59335 1.00000
  Ni2 Ni 0.75000 0.90726 0.40665 1.00000
  N1 N 0.75000 0.86835 0.13129 1.00000
  N2 N 0.25000 0.13165 0.86871 1.00000
  N3 N 0.25000 0.80933 0.47881 1.00000
  N4 N 0.75000 0.19067 0.52119 1.00000
  N5 N 0.75000 0.45036 0.14784 1.00000
  N6 N 0.25000 0.54964 0.85216 1.00000
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