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ScU2MnN5

Alexandria ALEX

Alex-ID: agm005146746 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
ScU2MnN5
Alex-ID
agm005146746
元素数
4
位点数
18
空间群
P4/mbm (#127)
晶系
tetragonal
体积
220.12
ų
晶胞参数 a
5.4356
Å
晶胞参数 b
6.3636
Å
晶胞参数 c
6.3636
Å
α 角
90.00
°
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
ScU2MnN5
Sc
2.00 · 11.1%
U
4.00 · 22.2%
Mn
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.3619
eV/atom
形成能
-1.1946
eV/atom
校正后总能量
-177.1827
eV
原始总能量
-177.1827
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0221
eV
费米能级态密度
9.7461
总磁矩
1.9614
μB

其他信息

原型 ID

ABC2D5_244_spg127

分解产物

U4N7 Mn2N ScN

计算时间

2023-01-16 22:09:06.745334

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: agm005146746).

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 agm005146746
data_agm005146746
_cell_length_a     5.43564
_cell_length_b     6.36358
_cell_length_c     6.36358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.11673
_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
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.66854 0.16854 1.00000
  U2 U 0.50000 0.16854 0.33146 1.00000
  U3 U 0.50000 0.83146 0.66854 1.00000
  U4 U 0.50000 0.33146 0.83146 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.23654 0.15453 0.65453 1.00000
  N4 N 0.23654 0.84547 0.34547 1.00000
  N5 N 0.23654 0.34547 0.15453 1.00000
  N6 N 0.23654 0.65453 0.84547 1.00000
  N7 N 0.76346 0.15453 0.65453 1.00000
  N8 N 0.76346 0.65453 0.84547 1.00000
  N9 N 0.76346 0.84547 0.34547 1.00000
  N10 N 0.76346 0.34547 0.15453 1.00000
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