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Sr3Ca(UP3)2

Alexandria ALEX

Alex-ID: agm040288650 · 空间群: C2/m (#12)

基础信息

化学式
Sr3Ca(UP3)2
Alex-ID
agm040288650
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
310.37
ų
晶胞参数 a
7.2068
Å
晶胞参数 b
7.2068
Å
晶胞参数 c
7.3071
Å
α 角
80.53
°
β 角
99.47
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3Ca(UP3)2
Sr
3.00 · 25.0%
Ca
1.00 · 8.3%
U
2.00 · 16.7%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.0670
eV/atom
校正后总能量
-74.9096
eV
原始总能量
-74.9096
eV

电子结构

间接带隙
0.0322
eV
直接带隙
0.0422
eV
费米能级态密度
8.6691
总磁矩
2.0067
μB

其他信息

原型 ID

AB2C3D6_242_spg12

分解产物

Sr3Ca(UP3)2

计算时间

2025-01-16 00:12:41

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: agm040288650).

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 agm040288650
data_agm040288650
_cell_length_a     7.20685
_cell_length_b     7.20685
_cell_length_c     7.30707
_cell_angle_alpha  80.52976
_cell_angle_beta   99.47024
_cell_angle_gamma  60.00026
_cell_volume       310.36893
_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
  Sr1 Sr 0.16221 0.16221 0.00000 1.00000
  Sr2 Sr 0.83779 0.83779 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33272 0.33272 0.50000 1.00000
  U2 U 0.66728 0.66728 0.50000 1.00000
  P1 P 0.42641 0.92866 0.71292 1.00000
  P2 P 0.28316 0.71684 0.28685 1.00000
  P3 P 0.57359 0.07134 0.28708 1.00000
  P4 P 0.07134 0.57359 0.71292 1.00000
  P5 P 0.71684 0.28316 0.71315 1.00000
  P6 P 0.92866 0.42641 0.28708 1.00000
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