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Ac2UCrN5

Alexandria ALEX

Alex-ID: agm005164243 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ac2UCrN5
Alex-ID
agm005164243
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
282.98
ų
晶胞参数 a
3.5645
Å
晶胞参数 b
7.5442
Å
晶胞参数 c
10.8297
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.66
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2UCrN5
Ac
4.00 · 22.2%
U
2.00 · 11.1%
Cr
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1337
eV/atom
形成能
-1.3055
eV/atom
校正后总能量
-161.2805
eV
原始总能量
-161.2805
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
6.9034
总磁矩
-0.0006
μB

其他信息

原型 ID

ABC2D5_218_spg36

分解产物

Ac2CrN4 AcUN3 Cr

计算时间

2023-01-16 17:19:46.560375

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: agm005164243).

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 agm005164243
data_agm005164243
_cell_length_a     3.56446
_cell_length_b     7.54421
_cell_length_c     10.82968
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.66462
_cell_volume       282.97810
_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 0.86500 0.73001 0.83159 1.00000
  Ac2 Ac 0.11374 0.22749 0.68241 1.00000
  Ac3 Ac 0.13500 0.26999 0.33159 1.00000
  Ac4 Ac 0.88626 0.77251 0.18241 1.00000
  U1 U 0.80840 0.61679 0.52276 1.00000
  U2 U 0.19160 0.38321 0.02276 1.00000
  Cr1 Cr 0.54401 0.08803 0.94071 1.00000
  Cr2 Cr 0.45599 0.91197 0.44071 1.00000
  N1 N 0.33313 0.66627 0.00797 1.00000
  N2 N 0.67519 0.35037 0.89166 1.00000
  N3 N 0.49827 0.99654 0.79355 1.00000
  N4 N 0.29710 0.59420 0.65070 1.00000
  N5 N 0.96900 0.93799 0.50263 1.00000
  N6 N 0.66687 0.33373 0.50797 1.00000
  N7 N 0.32481 0.64963 0.39166 1.00000
  N8 N 0.50173 0.00346 0.29355 1.00000
  N9 N 0.70290 0.40580 0.15070 1.00000
  N10 N 0.03100 0.06201 0.00263 1.00000
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