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U(PaTc)2

Alexandria ALEX

Alex-ID: agm005961908 · 空间群: C2/m (#12)

基础信息

化学式
U(PaTc)2
Alex-ID
agm005961908
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
195.75
ų
晶胞参数 a
3.3535
Å
晶胞参数 b
5.7377
Å
晶胞参数 c
12.3417
Å
α 角
115.31
°
β 角
82.19
°
γ 角
73.01
°

组成

元素组成(原子分数)
组成信息
化学式
U(PaTc)2
U
2.00 · 20.0%
Pa
4.00 · 40.0%
Tc
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0690
eV/atom
形成能
-0.1659
eV/atom
校正后总能量
-103.6942
eV
原始总能量
-103.6942
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
14.0454
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_1359_spg12

分解产物

PaTc U

计算时间

2023-08-04 12:47:01.530526

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: agm005961908).

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 agm005961908
data_agm005961908
_cell_length_a     3.35353
_cell_length_b     5.73771
_cell_length_c     12.34171
_cell_angle_alpha  115.30810
_cell_angle_beta   82.19157
_cell_angle_gamma  73.00816
_cell_volume       195.74683
_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 0.46982 0.30216 0.75820 1.00000
  U2 U 0.53018 0.69784 0.24180 1.00000
  Pa1 Pa 0.08684 0.26859 0.55772 1.00000
  Pa2 Pa 0.66597 0.80504 0.86303 1.00000
  Pa3 Pa 0.91316 0.73141 0.44228 1.00000
  Pa4 Pa 0.33403 0.19496 0.13697 1.00000
  Tc1 Tc 0.71225 0.22207 0.35343 1.00000
  Tc2 Tc 0.90083 0.27158 0.92677 1.00000
  Tc3 Tc 0.28775 0.77793 0.64657 1.00000
  Tc4 Tc 0.09917 0.72842 0.07323 1.00000
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