Ca2UN3

Alexandria ALEX

Alex-ID: agm039733641 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Ca2UN3

Alex-ID

agm039733641

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

362.41

Å³

晶胞参数 a

11.6115

晶胞参数 b

11.0649

晶胞参数 c

6.0552

α 角

79.56

β 角

69.58

γ 角

30.85

组成

元素组成（原子分数）

组成信息

化学式

Ca2UN3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5105

eV/atom

校正后总能量

-192.8504

原始总能量

-192.8504

电子结构

间接带隙

0.0295

直接带隙

0.0597

费米能级态密度

6.1352

总磁矩

4.0964

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

Ca2UN3

计算时间

2024-11-17 03:52:43.427733

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: agm039733641).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm039733641
data_agm039733641
_cell_length_a     11.61148
_cell_length_b     11.06493
_cell_length_c     6.05522
_cell_angle_alpha  79.56424
_cell_angle_beta   69.58124
_cell_angle_gamma  30.85452
_cell_volume       362.40643
_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 0.50109 0.50109 0.99891 1.00000
  Ca2 Ca 0.58235 0.58235 0.41765 1.00000
  Ca3 Ca 0.66765 0.66765 0.83235 1.00000
  Ca4 Ca 0.74891 0.74891 0.25109 1.00000
  Ca5 Ca 0.25109 0.25109 0.74891 1.00000
  Ca6 Ca 0.83235 0.83235 0.66765 1.00000
  Ca7 Ca 0.41765 0.41765 0.58235 1.00000
  Ca8 Ca 0.99891 0.99891 0.50109 1.00000
  U1 U 0.08348 0.08348 0.91652 1.00000
  U2 U 0.16652 0.16652 0.33348 1.00000
  U3 U 0.33348 0.33348 0.16652 1.00000
  U4 U 0.91652 0.91652 0.08348 1.00000
  N1 N 0.87780 0.30384 0.66239 1.00000
  N2 N 0.30384 0.87780 0.15597 1.00000
  N3 N 0.37220 0.94616 0.58761 1.00000
  N4 N 0.94616 0.37220 0.09403 1.00000
  N5 N 0.03420 0.46580 0.46580 1.00000
  N6 N 0.46580 0.03420 0.03420 1.00000
  N7 N 0.09403 0.58761 0.94616 1.00000
  N8 N 0.58761 0.09403 0.37220 1.00000
  N9 N 0.15597 0.66239 0.30384 1.00000
  N10 N 0.66239 0.15597 0.87780 1.00000
  N11 N 0.21580 0.78420 0.78420 1.00000
  N12 N 0.78420 0.21580 0.21580 1.00000

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