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Ac2Th2N5

Alexandria ALEX

Alex-ID: agm008684307 · 空间群: Ima2 (#46)

基础信息

化学式
Ac2Th2N5
Alex-ID
agm008684307
元素数
3
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
364.92
ų
晶胞参数 a
9.9219
Å
晶胞参数 b
9.9219
Å
晶胞参数 c
9.9219
Å
α 角
141.42
°
β 角
142.89
°
γ 角
54.60
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Th2N5
Ac
4.00 · 22.2%
Th
4.00 · 22.2%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1583
eV/atom
形成能
-1.3764
eV/atom
校正后总能量
-150.4240
eV
原始总能量
-150.4240
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.0871
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_531_spg46

分解产物

AcN2 Th3N4 AcN

计算时间

2024-03-17 19:51:36.210708

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: agm008684307).

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 agm008684307
data_agm008684307
_cell_length_a     9.92191
_cell_length_b     9.92191
_cell_length_c     9.92191
_cell_angle_alpha  141.42487
_cell_angle_beta   142.89059
_cell_angle_gamma  54.60036
_cell_volume       364.91781
_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 0.34571 0.86142 0.43131 1.00000
  Ac2 Ac 0.56989 0.13858 0.48429 1.00000
  Ac3 Ac 0.84571 0.41439 0.48429 1.00000
  Ac4 Ac 0.06989 0.58561 0.43131 1.00000
  Th1 Th 0.97852 0.00000 0.97852 1.00000
  Th2 Th 0.47852 0.50000 0.97852 1.00000
  Th3 Th 0.76408 0.79642 0.06049 1.00000
  Th4 Th 0.26408 0.20358 0.96766 1.00000
  N1 N 0.76184 0.76407 0.48277 1.00000
  N2 N 0.71869 0.23593 0.99776 1.00000
  N3 N 0.26184 0.77907 0.99776 1.00000
  N4 N 0.21869 0.22093 0.48277 1.00000
  N5 N 0.89981 0.76353 0.93302 1.00000
  N6 N 0.16949 0.23647 0.13628 1.00000
  N7 N 0.39981 0.46679 0.13628 1.00000
  N8 N 0.66949 0.53321 0.93302 1.00000
  N9 N 0.12815 0.85680 0.48495 1.00000
  N10 N 0.62815 0.14320 0.27134 1.00000
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