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CrHSN2

Alexandria ALEX

Alex-ID: agm007207481 · 空间群: P2_1/m (#11)

基础信息

化学式
CrHSN2
Alex-ID
agm007207481
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
101.90
ų
晶胞参数 a
2.7179
Å
晶胞参数 b
3.0878
Å
晶胞参数 c
12.1415
Å
α 角
89.81
°
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
CrHSN2
Cr
2.00 · 20.0%
H
2.00 · 20.0%
S
2.00 · 20.0%
N
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.6724
eV/atom
形成能
0.0201
eV/atom
校正后总能量
-65.5903
eV
原始总能量
-64.2634
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0126
eV
费米能级态密度
4.0283
总磁矩
3.9033
μB

其他信息

原型 ID

ABCD2_1860_spg11

分解产物

CrN2 H3N N2 CrS2

计算时间

2024-01-28 19:46:19.279565

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: agm007207481).

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 agm007207481
data_agm007207481
_cell_length_a     2.71792
_cell_length_b     3.08785
_cell_length_c     12.14153
_cell_angle_alpha  89.81002
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       101.89736
_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 0.25000 0.29065 0.08444 1.00000
  Cr2 Cr 0.75000 0.70935 0.91556 1.00000
  H1 H 0.25000 0.83148 0.58637 1.00000
  H2 H 0.75000 0.16852 0.41363 1.00000
  S1 S 0.25000 0.53750 0.67389 1.00000
  S2 S 0.75000 0.46250 0.32611 1.00000
  N1 N 0.75000 0.75488 0.74064 1.00000
  N2 N 0.75000 0.76227 0.07882 1.00000
  N3 N 0.25000 0.23773 0.92118 1.00000
  N4 N 0.25000 0.24512 0.25936 1.00000
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