导航

HEAS Data Platform · 材料科学计算数据库

UTcAs

Alexandria ALEX

Alex-ID: agm005661665 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
UTcAs
Alex-ID
agm005661665
元素数
3
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
165.82
ų
晶胞参数 a
4.0909
Å
晶胞参数 b
6.8413
Å
晶胞参数 c
6.8414
Å
α 角
120.00
°
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
UTcAs
U
3.00 · 33.3%
Tc
3.00 · 33.3%
As
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.1408
eV/atom
形成能
-0.4096
eV/atom
校正后总能量
-82.5971
eV
原始总能量
-82.5971
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0101
eV
费米能级态密度
16.2409
总磁矩
4.2015
μB

其他信息

原型 ID

ABC_250_spg189

分解产物

U2As U4Tc7As6 U2Tc

计算时间

2023-06-16 21:32:05.233012

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: agm005661665).

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 agm005661665
data_agm005661665
_cell_length_a     4.09088
_cell_length_b     6.84134
_cell_length_c     6.84137
_cell_angle_alpha  119.99988
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.81812
_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 0.50000 0.43236 0.43236 1.00000
  U2 U 0.50000 0.00000 0.56764 1.00000
  U3 U 0.50000 0.56763 1.00000 1.00000
  Tc1 Tc 0.00000 0.75499 0.75499 1.00000
  Tc2 Tc 0.00000 1.00000 0.24501 1.00000
  Tc3 Tc 0.00000 0.24501 0.00000 1.00000
  As1 As 0.00000 0.33333 0.66666 1.00000
  As2 As 0.00000 0.66667 0.33334 1.00000
  As3 As 0.50000 0.99999 0.00000 1.00000
获取直接链接