导航

HEAS Data Platform · 材料科学计算数据库

Zr3TiNb4

Alexandria ALEX

Alex-ID: agm017011475 · 空间群: Immm (#71)

基础信息

化学式
Zr3TiNb4
Alex-ID
agm017011475
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
157.85
ų
晶胞参数 a
10.0436
Å
晶胞参数 b
10.0436
Å
晶胞参数 c
4.8796
Å
α 角
75.96
°
β 角
75.96
°
γ 角
19.32
°

组成

元素组成(原子分数)
组成信息
化学式
Zr3TiNb4
Zr
3.00 · 37.5%
Ti
1.00 · 12.5%
Nb
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0925
eV/atom
形成能
0.0821
eV/atom
校正后总能量
-73.1613
eV
原始总能量
-73.1613
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0148
eV
费米能级态密度
13.1224
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_365_spg12

分解产物

TiNb7 Zr Ti

计算时间

2024-10-23 00:04:29.930560

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: agm017011475).

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 agm017011475
data_agm017011475
_cell_length_a     10.04363
_cell_length_b     10.04363
_cell_length_c     4.87958
_cell_angle_alpha  75.95636
_cell_angle_beta   75.95636
_cell_angle_gamma  19.32086
_cell_volume       157.84595
_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 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.63273 0.63273 0.36738 1.00000
  Zr3 Zr 0.36727 0.36727 0.63262 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.87432 0.87432 0.12550 1.00000
  Nb2 Nb 0.12568 0.12568 0.87450 1.00000
  Nb3 Nb 0.74306 0.74306 0.75696 1.00000
  Nb4 Nb 0.25694 0.25694 0.24304 1.00000
获取直接链接