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UMnC2

Alexandria ALEX

Alex-ID: agm005255477 · 空间群: Pnma (#62)

基础信息

化学式
UMnC2
Alex-ID
agm005255477
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
182.44
ų
晶胞参数 a
3.1710
Å
晶胞参数 b
5.4372
Å
晶胞参数 c
10.5814
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
UMnC2
U
4.00 · 25.0%
Mn
4.00 · 25.0%
C
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0849
eV/atom
形成能
-0.1337
eV/atom
校正后总能量
-157.7616
eV
原始总能量
-157.7616
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
16.0667
总磁矩
4.7459
μB

其他信息

原型 ID

ABC2_229_spg62

分解产物

U2Mn2C3 C

计算时间

2023-05-07 01:16:18.689189

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: agm005255477).

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 agm005255477
data_agm005255477
_cell_length_a     3.17099
_cell_length_b     5.43724
_cell_length_c     10.58139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.43841
_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
  U1 U 0.25000 0.07917 0.35787 1.00000
  U2 U 0.75000 0.92083 0.64213 1.00000
  U3 U 0.75000 0.42083 0.85787 1.00000
  U4 U 0.25000 0.57917 0.14213 1.00000
  Mn1 Mn 0.25000 0.42088 0.59676 1.00000
  Mn2 Mn 0.75000 0.57912 0.40324 1.00000
  Mn3 Mn 0.75000 0.07912 0.09676 1.00000
  Mn4 Mn 0.25000 0.92088 0.90324 1.00000
  C1 C 0.25000 0.16546 0.74731 1.00000
  C2 C 0.75000 0.83454 0.25269 1.00000
  C3 C 0.75000 0.33454 0.24731 1.00000
  C4 C 0.25000 0.66546 0.75269 1.00000
  C5 C 0.25000 0.22118 0.01164 1.00000
  C6 C 0.75000 0.77882 0.98836 1.00000
  C7 C 0.75000 0.27882 0.51164 1.00000
  C8 C 0.25000 0.72118 0.48836 1.00000
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