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CaUTcO6

Alexandria ALEX

Alex-ID: agm005083207 · 空间群: P4_2nm (#102)

基础信息

化学式
CaUTcO6
Alex-ID
agm005083207
元素数
4
位点数
18
空间群
P4_2nm (#102)
晶系
tetragonal
体积
246.94
ų
晶胞参数 a
4.9859
Å
晶胞参数 b
4.9859
Å
晶胞参数 c
9.9336
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
CaUTcO6
Ca
2.00 · 11.1%
U
2.00 · 11.1%
Tc
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1142
eV/atom
形成能
-2.9819
eV/atom
校正后总能量
-160.4857
eV
原始总能量
-152.0582
eV

电子结构

间接带隙
0.4496
eV
直接带隙
0.4512
eV
费米能级态密度
-0.7452
总磁矩
6.0005
μB

其他信息

原型 ID

ABCD6_13_spg102

分解产物

CaUO4 TcO2

计算时间

2022-08-09 07:37:37.527505

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: agm005083207).

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 agm005083207
data_agm005083207
_cell_length_a     4.98592
_cell_length_b     4.98592
_cell_length_c     9.93365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.94433
_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
  Ca1 Ca 0.50000 0.50000 0.49665 1.00000
  Ca2 Ca 0.00000 0.00000 0.99665 1.00000
  U1 U 0.50000 0.50000 0.83298 1.00000
  U2 U 0.00000 0.00000 0.33298 1.00000
  Tc1 Tc 0.50000 0.50000 0.16824 1.00000
  Tc2 Tc 0.00000 0.00000 0.66824 1.00000
  O1 O 0.17629 0.82371 0.50516 1.00000
  O2 O 0.82371 0.17629 0.50516 1.00000
  O3 O 0.32371 0.32371 0.00516 1.00000
  O4 O 0.67629 0.67629 0.00516 1.00000
  O5 O 0.21065 0.78935 0.18271 1.00000
  O6 O 0.78935 0.21065 0.18271 1.00000
  O7 O 0.28935 0.28935 0.68271 1.00000
  O8 O 0.71065 0.71065 0.68271 1.00000
  O9 O 0.79882 0.20118 0.81319 1.00000
  O10 O 0.20118 0.79882 0.81319 1.00000
  O11 O 0.70118 0.70118 0.31319 1.00000
  O12 O 0.29882 0.29882 0.31319 1.00000
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