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Zr3(UIn)4

Alexandria ALEX

Alex-ID: agm009600862 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Zr3(UIn)4
Alex-ID
agm009600862
元素数
3
位点数
11
空间群
Amm2 (#38)
晶系
orthorhombic
体积
257.54
ų
晶胞参数 a
18.0060
Å
晶胞参数 b
18.0060
Å
晶胞参数 c
2.9549
Å
α 角
90.00
°
β 角
90.00
°
γ 角
164.41
°

组成

元素组成（原子分数）
组成信息
化学式
Zr3(UIn)4
Zr
3.00 · 27.3%
U
4.00 · 36.4%
In
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.3908
eV/atom
形成能
0.2070
eV/atom
校正后总能量
-79.5985
eV
原始总能量
-79.5985
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
18.0856
总磁矩
8.3140
μB

其他信息

原型 ID

A3B4C4_25_spg71

分解产物

Zr2In3 U ZrIn

计算时间

2024-07-14 21:49:51.926856

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: agm009600862).

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 agm009600862
data_agm009600862
_cell_length_a     18.00602
_cell_length_b     18.00602
_cell_length_c     2.95487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  164.40539
_cell_volume       257.54318
_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
  Zr1 Zr 0.36842 0.63158 0.00000 1.00000
  Zr2 Zr 0.63163 0.36837 0.50000 1.00000
  Zr3 Zr 0.00346 0.99654 0.00000 1.00000
  U1 U 0.90712 0.09288 0.50000 1.00000
  U2 U 0.73199 0.26801 0.00000 1.00000
  U3 U 0.26808 0.73192 0.50000 1.00000
  U4 U 0.09412 0.90588 0.00000 1.00000
  In1 In 0.45378 0.54622 0.00000 1.00000
  In2 In 0.54369 0.45631 0.50000 1.00000
  In3 In 0.18028 0.81972 0.50000 1.00000
  In4 In 0.81992 0.18008 0.00000 1.00000
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