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H3IrN

Alexandria ALEX

Alex-ID: agm071241264 · 空间群: P2_1/m (#11)

基础信息

化学式
H3IrN
Alex-ID
agm071241264
元素数
3
位点数
20
空间群
P2_1/m (#11)
晶系
monoclinic
体积
212.15
ų
晶胞参数 a
4.5719
Å
晶胞参数 b
6.2152
Å
晶胞参数 c
7.4730
Å
α 角
92.44
°
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
H3IrN
H
12.00 · 60.0%
Ir
4.00 · 20.0%
N
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.3524
eV/atom
形成能
-0.0808
eV/atom
校正后总能量
-107.7470
eV
原始总能量
-107.7470
eV

电子结构

间接带隙
0.0681
eV
直接带隙
0.1686
eV
费米能级态密度
3.1031
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_10645_spg11

分解产物

Ir H3N

计算时间

2024-10-21 23:08:41.336840

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: agm071241264).

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 agm071241264
data_agm071241264
_cell_length_a     4.57187
_cell_length_b     6.21515
_cell_length_c     7.47295
_cell_angle_alpha  92.43678
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.15111
_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
  H1 H 0.60006 0.80311 0.19406 1.00000
  H2 H 0.91797 0.69381 0.92102 1.00000
  H3 H 0.10006 0.19689 0.80594 1.00000
  H4 H 0.41797 0.30619 0.07898 1.00000
  H5 H 0.28101 0.69246 0.91963 1.00000
  H6 H 0.77820 0.46024 0.65464 1.00000
  H7 H 0.27820 0.53976 0.34536 1.00000
  H8 H 0.78101 0.30754 0.08037 1.00000
  H9 H 0.42094 0.46017 0.65393 1.00000
  H10 H 0.92094 0.53983 0.34607 1.00000
  H11 H 0.10186 0.87185 0.04946 1.00000
  H12 H 0.60186 0.12815 0.95054 1.00000
  Ir1 Ir 0.09984 0.14873 0.38795 1.00000
  Ir2 Ir 0.59982 0.01388 0.32422 1.00000
  Ir3 Ir 0.59984 0.85127 0.61205 1.00000
  Ir4 Ir 0.09982 0.98612 0.67578 1.00000
  N1 N 0.60016 0.20986 0.07340 1.00000
  N2 N 0.59938 0.55332 0.68939 1.00000
  N3 N 0.10016 0.79014 0.92660 1.00000
  N4 N 0.09938 0.44668 0.31061 1.00000
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