Na3Ca(USe3)2

Alexandria ALEX

Alex-ID: agm047634337 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Na3Ca(USe3)2

Alex-ID

agm047634337

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

319.61

Å³

晶胞参数 a

7.2671

晶胞参数 b

7.2671

晶胞参数 c

7.3973

α 角

80.56

β 角

99.44

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Na3Ca(USe3)2

3.00 · 25.0%

1.00 · 8.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3531

eV/atom

校正后总能量

-65.7154

原始总能量

-65.7154

电子结构

间接带隙

0.1332

直接带隙

0.1551

费米能级态密度

12.5841

总磁矩

5.0000

μB

其他信息

原型 ID

AB2C3D6_594_spg8

分解产物

Na3Ca(USe3)2

计算时间

2025-02-07 09:52:24

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: agm047634337).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm047634337
data_agm047634337
_cell_length_a     7.26706
_cell_length_b     7.26706
_cell_length_c     7.39731
_cell_angle_alpha  80.56022
_cell_angle_beta   99.43978
_cell_angle_gamma  60.00322
_cell_volume       319.60865
_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
  Na1 Na 0.16456 0.16456 0.00000 1.00000
  Na2 Na 0.83544 0.83544 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33321 0.33321 0.50000 1.00000
  U2 U 0.66679 0.66679 0.50000 1.00000
  Se1 Se 0.41967 0.92283 0.73120 1.00000
  Se2 Se 0.26501 0.73499 0.26779 1.00000
  Se3 Se 0.58033 0.07717 0.26880 1.00000
  Se4 Se 0.07717 0.58033 0.73120 1.00000
  Se5 Se 0.73499 0.26501 0.73221 1.00000
  Se6 Se 0.92283 0.41967 0.26880 1.00000

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