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AcHf3(CrN3)2

Alexandria ALEX

Alex-ID: agm044280575 · 空间群: C2/m (#12)

基础信息

化学式
AcHf3(CrN3)2
Alex-ID
agm044280575
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
157.45
ų
晶胞参数 a
5.6364
Å
晶胞参数 b
5.6364
Å
晶胞参数 c
6.1723
Å
α 角
77.67
°
β 角
77.67
°
γ 角
118.05
°

组成

元素组成(原子分数)
组成信息
化学式
AcHf3(CrN3)2
Ac
1.00 · 8.3%
Hf
3.00 · 25.0%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.3380
eV/atom
形成能
-1.1716
eV/atom
校正后总能量
-114.9896
eV
原始总能量
-114.9896
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0480
eV
费米能级态密度
1.2103
总磁矩
7.0677
μB

其他信息

原型 ID

AB2C3D6_594_spg8

分解产物

AcHf4N6 Hf5N6 Ac2CrN4 Cr2N

计算时间

2024-10-15 12:20:14.882824

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: agm044280575).

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 agm044280575
data_agm044280575
_cell_length_a     5.63645
_cell_length_b     5.63645
_cell_length_c     6.17227
_cell_angle_alpha  77.67140
_cell_angle_beta   77.67140
_cell_angle_gamma  118.05376
_cell_volume       157.45406
_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 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.82935 0.17065 0.50000 1.00000
  Hf2 Hf 0.17065 0.82935 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.66088 0.33912 0.00000 1.00000
  Cr2 Cr 0.33912 0.66088 0.00000 1.00000
  N1 N 0.57940 0.93013 0.29921 1.00000
  N2 N 0.71635 0.71635 0.74239 1.00000
  N3 N 0.42060 0.06987 0.70079 1.00000
  N4 N 0.93013 0.57940 0.29921 1.00000
  N5 N 0.28365 0.28365 0.25761 1.00000
  N6 N 0.06987 0.42060 0.70079 1.00000
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