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Th2ZrIn3

Alexandria ALEX

Alex-ID: agm003440147 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Th2ZrIn3
Alex-ID
agm003440147
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
318.17
ų
晶胞参数 a
6.1077
Å
晶胞参数 b
6.1077
Å
晶胞参数 c
9.8487
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th2ZrIn3
Th
4.00 · 33.3%
Zr
2.00 · 16.7%
In
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0099
eV/atom
形成能
-0.2807
eV/atom
校正后总能量
-66.7718
eV
原始总能量
-66.7718
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0222
eV
费米能级态密度
7.9248
总磁矩
0.0006
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

Th3In5 Zr3In ThIn

计算时间

2022-02-15 22:04:12.994428

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: agm003440147).

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 agm003440147
data_agm003440147
_cell_length_a     6.10767
_cell_length_b     6.10767
_cell_length_c     9.84874
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       318.17181
_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
  Th1 Th 0.66667 0.33333 0.45257 1.00000
  Th2 Th 0.33333 0.66667 0.54743 1.00000
  Th3 Th 0.33333 0.66667 0.95257 1.00000
  Th4 Th 0.66667 0.33333 0.04743 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.17012 0.34024 0.25000 1.00000
  In2 In 0.34024 0.17012 0.75000 1.00000
  In3 In 0.82988 0.65976 0.75000 1.00000
  In4 In 0.17012 0.82988 0.25000 1.00000
  In5 In 0.82988 0.17012 0.75000 1.00000
  In6 In 0.65976 0.82988 0.25000 1.00000
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