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U3As3C

Alexandria ALEX

Alex-ID: agm003545190 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
U3As3C
Alex-ID
agm003545190
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
307.41
ų
晶胞参数 a
6.8480
Å
晶胞参数 b
6.8480
Å
晶胞参数 c
7.0928
Å
α 角
94.93
°
β 角
94.93
°
γ 角
110.78
°

组成

元素组成（原子分数）
组成信息
化学式
U3As3C
U
6.00 · 42.9%
As
6.00 · 42.9%
C
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.2178
eV/atom
形成能
-0.4231
eV/atom
校正后总能量
-119.9975
eV
原始总能量
-119.9975
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
26.1325
总磁矩
12.0285
μB

其他信息

原型 ID

AB3C3_305_spg12

分解产物

UAs U2AsC2 U3As4

计算时间

2022-03-23 10:10:55.050337

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: agm003545190).

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 agm003545190
data_agm003545190
_cell_length_a     6.84802
_cell_length_b     6.84802
_cell_length_c     7.09280
_cell_angle_alpha  94.92696
_cell_angle_beta   94.92696
_cell_angle_gamma  110.77890
_cell_volume       307.40931
_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 0.87770 0.87770 0.18445 1.00000
  U2 U 0.87518 0.54578 0.72205 1.00000
  U3 U 0.54578 0.87518 0.72205 1.00000
  U4 U 0.12482 0.45422 0.27795 1.00000
  U5 U 0.45422 0.12482 0.27795 1.00000
  U6 U 0.12230 0.12230 0.81555 1.00000
  As1 As 0.58521 0.58521 0.37154 1.00000
  As2 As 0.16076 0.83924 0.50000 1.00000
  As3 As 0.83924 0.16076 0.50000 1.00000
  As4 As 0.25180 0.74820 0.00000 1.00000
  As5 As 0.74820 0.25180 0.00000 1.00000
  As6 As 0.41479 0.41479 0.62846 1.00000
  C1 C 0.83744 0.83744 0.85130 1.00000
  C2 C 0.16256 0.16256 0.14870 1.00000
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