HoTh3(CrN2)4

Alexandria ALEX

Alex-ID: agm045343848 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

HoTh3(CrN2)4

Alex-ID

agm045343848

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

198.08

Å³

晶胞参数 a

6.3794

晶胞参数 b

6.3794

晶胞参数 c

6.3794

α 角

63.57

β 角

63.57

γ 角

63.57

组成

元素组成（原子分数）

组成信息

化学式

HoTh3(CrN2)4

1.00 · 6.3%

3.00 · 18.8%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.2772

eV/atom

形成能

-1.0739

eV/atom

校正后总能量

-146.1415

原始总能量

-146.1415

电子结构

间接带隙

0.0000

直接带隙

0.0069

费米能级态密度

3.3167

总磁矩

8.9989

μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

ThCrN2 Th3CrN6 Cr2N HoN

计算时间

2024-08-15 00:07:23.550556

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: agm045343848).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm045343848
data_agm045343848
_cell_length_a     6.37942
_cell_length_b     6.37942
_cell_length_c     6.37942
_cell_angle_alpha  63.57395
_cell_angle_beta   63.57395
_cell_angle_gamma  63.57395
_cell_volume       198.08164
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  N1 N 0.26082 0.26082 0.77145 1.00000
  N2 N 0.26082 0.77145 0.26082 1.00000
  N3 N 0.23266 0.23266 0.23266 1.00000
  N4 N 0.77145 0.26082 0.26082 1.00000
  N5 N 0.22855 0.73918 0.73918 1.00000
  N6 N 0.76734 0.76734 0.76734 1.00000
  N7 N 0.73918 0.22855 0.73918 1.00000
  N8 N 0.73918 0.73918 0.22855 1.00000

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