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ZrTi2Fe

Alexandria ALEX

Alex-ID: agm003633486 · 空间群: Cmcm (#63)

基础信息

化学式
ZrTi2Fe
Alex-ID
agm003633486
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
135.15
ų
晶胞参数 a
3.0369
Å
晶胞参数 b
4.6442
Å
晶胞参数 c
9.7019
Å
α 角
90.00
°
β 角
99.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrTi2Fe
Zr
2.00 · 25.0%
Ti
4.00 · 50.0%
Fe
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1363
eV/atom
形成能
-0.0688
eV/atom
校正后总能量
-66.1521
eV
原始总能量
-66.1521
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0683
eV
费米能级态密度
5.4117
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_51_spg63

分解产物

TiFe Zr Ti

计算时间

2022-04-29 20:36:24.606661

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: agm003633486).

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 agm003633486
data_agm003633486
_cell_length_a     3.03690
_cell_length_b     4.64417
_cell_length_c     9.70194
_cell_angle_alpha  90.00000
_cell_angle_beta   99.00437
_cell_angle_gamma  90.00000
_cell_volume       135.14876
_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 0.38377 0.25000 0.76755 1.00000
  Zr2 Zr 0.61623 0.75000 0.23245 1.00000
  Ti1 Ti 0.74338 0.25000 0.48675 1.00000
  Ti2 Ti 0.25662 0.75000 0.51325 1.00000
  Ti3 Ti 0.03405 0.25000 0.06810 1.00000
  Ti4 Ti 0.96595 0.75000 0.93190 1.00000
  Fe1 Fe 0.14719 0.25000 0.29438 1.00000
  Fe2 Fe 0.85281 0.75000 0.70562 1.00000
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