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ZrTaNb2

Alexandria ALEX

Alex-ID: agm005805059 · 空间群: Cmcm (#63)

基础信息

化学式
ZrTaNb2
Alex-ID
agm005805059
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
154.64
ų
晶胞参数 a
4.7355
Å
晶胞参数 b
5.8695
Å
晶胞参数 c
6.8528
Å
α 角
125.72
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrTaNb2
Zr
2.00 · 25.0%
Ta
2.00 · 25.0%
Nb
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0884
eV/atom
形成能
0.0676
eV/atom
校正后总能量
-80.5398
eV
原始总能量
-80.5398
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0170
eV
费米能级态密度
13.9025
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_970_spg6

分解产物

Ta2Nb TaNb4 Zr

计算时间

2023-07-13 18:54:20.473302

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: agm005805059).

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 agm005805059
data_agm005805059
_cell_length_a     4.73549
_cell_length_b     5.86952
_cell_length_c     6.85280
_cell_angle_alpha  125.72281
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.63655
_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 0.25000 0.24356 0.12181 1.00000
  Zr2 Zr 0.75000 0.75644 0.87819 1.00000
  Ta1 Ta 0.75000 0.74644 0.37322 1.00000
  Ta2 Ta 0.25000 0.25356 0.62678 1.00000
  Nb1 Nb 0.25000 0.75490 0.14458 1.00000
  Nb2 Nb 0.75000 0.24510 0.85542 1.00000
  Nb3 Nb 0.75000 0.24513 0.38973 1.00000
  Nb4 Nb 0.25000 0.75487 0.61027 1.00000
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