Cr3HN

Alexandria ALEX

Alex-ID: agm005803574 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Cr3HN

Alex-ID

agm005803574

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

177.43

Å³

晶胞参数 a

5.6469

晶胞参数 b

5.0725

晶胞参数 c

8.4220

α 角

112.72

β 角

90.00

γ 角

123.82

组成

元素组成（原子分数）

组成信息

化学式

Cr3HN

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1412

eV/atom

形成能

-0.2196

eV/atom

校正后总能量

-164.6406

原始总能量

-164.6406

电子结构

间接带隙

0.0000

直接带隙

0.0591

费米能级态密度

14.0363

总磁矩

0.0002

μB

其他信息

原型 ID

ABC3_7514_spg15

分解产物

CrH Cr2N

计算时间

2023-07-04 05:29:37.545479

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: agm005803574).

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 agm005803574
data_agm005803574
_cell_length_a     5.64685
_cell_length_b     5.07246
_cell_length_c     8.42203
_cell_angle_alpha  112.72227
_cell_angle_beta   90.00000
_cell_angle_gamma  123.82228
_cell_volume       177.43139
_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 0.16499 0.34324 0.83745 1.00000
  Cr2 Cr 0.82175 0.65676 0.66255 1.00000
  Cr3 Cr 0.83501 0.65676 0.16255 1.00000
  Cr4 Cr 0.17825 0.34324 0.33745 1.00000
  Cr5 Cr 0.32929 0.67126 0.67365 1.00000
  Cr6 Cr 0.65802 0.32874 0.82635 1.00000
  Cr7 Cr 0.67071 0.32874 0.32635 1.00000
  Cr8 Cr 0.34198 0.67126 0.17365 1.00000
  Cr9 Cr 0.72281 0.98992 0.99453 1.00000
  Cr10 Cr 0.73289 0.01008 0.50547 1.00000
  Cr11 Cr 0.26711 0.98992 0.49453 1.00000
  Cr12 Cr 0.27719 0.01008 0.00547 1.00000
  H1 H 0.91064 0.78679 0.89057 1.00000
  H2 H 0.12385 0.21321 0.60943 1.00000
  H3 H 0.08936 0.21321 0.10943 1.00000
  H4 H 0.87615 0.78679 0.39057 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.25522 0.00000 0.25000 1.00000
  N4 N 0.74478 0.00000 0.75000 1.00000

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