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AcTh2IrN4

Alexandria ALEX

Alex-ID: agm004782015 · 空间群: Cmcm (#63)

基础信息

化学式
AcTh2IrN4
Alex-ID
agm004782015
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
268.74
ų
晶胞参数 a
3.5363
Å
晶胞参数 b
6.4691
Å
晶胞参数 c
12.2122
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.86
°

组成

元素组成(原子分数)
组成信息
化学式
AcTh2IrN4
Ac
2.00 · 12.5%
Th
4.00 · 25.0%
Ir
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1769
eV/atom
形成能
-1.2449
eV/atom
校正后总能量
-139.1659
eV
原始总能量
-139.1659
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0981
eV
费米能级态密度
6.8478
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_128_spg63

分解产物

AcN2 AcIrN Th3N4 Ir

计算时间

2022-07-18 06:31:56.657392

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: agm004782015).

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 agm004782015
data_agm004782015
_cell_length_a     3.53625
_cell_length_b     6.46914
_cell_length_c     12.21224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.86176
_cell_volume       268.73585
_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 0.10582 0.21163 0.75000 1.00000
  Ac2 Ac 0.89418 0.78837 0.25000 1.00000
  Th1 Th 0.36907 0.73814 0.55434 1.00000
  Th2 Th 0.63093 0.26186 0.05434 1.00000
  Th3 Th 0.63093 0.26186 0.44566 1.00000
  Th4 Th 0.36907 0.73814 0.94566 1.00000
  Ir1 Ir 0.84408 0.68817 0.75000 1.00000
  Ir2 Ir 0.15592 0.31183 0.25000 1.00000
  N1 N 0.27263 0.54526 0.11714 1.00000
  N2 N 0.72737 0.45474 0.61714 1.00000
  N3 N 0.72737 0.45474 0.88286 1.00000
  N4 N 0.27263 0.54526 0.38286 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.44637 0.89275 0.75000 1.00000
  N8 N 0.55363 0.10725 0.25000 1.00000
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