导航

HEAS Data Platform · 材料科学计算数据库

AcIrN3

Alexandria ALEX

Alex-ID: agm005831997 · 空间群: C2/m (#12)

基础信息

化学式
AcIrN3
Alex-ID
agm005831997
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
188.57
ų
晶胞参数 a
4.2968
Å
晶胞参数 b
6.0850
Å
晶胞参数 c
7.9453
Å
α 角
103.10
°
β 角
90.00
°
γ 角
110.67
°

组成

元素组成(原子分数)
组成信息
化学式
AcIrN3
Ac
2.00 · 20.0%
Ir
2.00 · 20.0%
N
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0408
eV/atom
形成能
-0.5862
eV/atom
校正后总能量
-79.5154
eV
原始总能量
-79.5154
eV

电子结构

间接带隙
0.6910
eV
直接带隙
0.8537
eV
费米能级态密度
-0.1816
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_102_spg12

分解产物

AcN4 AcN2 Ir

计算时间

2023-07-05 00:46:11.273680

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: agm005831997).

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 agm005831997
data_agm005831997
_cell_length_a     4.29680
_cell_length_b     6.08498
_cell_length_c     7.94530
_cell_angle_alpha  103.10156
_cell_angle_beta   89.99999
_cell_angle_gamma  110.67496
_cell_volume       188.56785
_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 0.15583 0.31166 0.80396 1.00000
  Ac2 Ac 0.84417 0.68834 0.19604 1.00000
  Ir1 Ir 0.45168 0.90336 0.83381 1.00000
  Ir2 Ir 0.54832 0.09664 0.16619 1.00000
  N1 N 0.63751 0.27501 0.97378 1.00000
  N2 N 0.36249 0.72499 0.02622 1.00000
  N3 N 0.38864 0.77727 0.59869 1.00000
  N4 N 0.64956 0.29911 0.55342 1.00000
  N5 N 0.61136 0.22273 0.40131 1.00000
  N6 N 0.35044 0.70089 0.44658 1.00000
获取直接链接