导航

HEAS Data Platform · 材料科学计算数据库

Zr12Tl3Fe2

Alexandria ALEX

Alex-ID: agm007974366 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Zr12Tl3Fe2
Alex-ID
agm007974366
元素数
3
位点数
17
空间群
I4/mmm (#139)
晶系
tetragonal
体积
368.18
ų
晶胞参数 a
7.8360
Å
晶胞参数 b
7.8360
Å
晶胞参数 c
7.8360
Å
α 角
112.10
°
β 角
112.10
°
γ 角
104.33
°

组成

元素组成（原子分数）
组成信息
化学式
Zr12Tl3Fe2
Zr
12.00 · 70.6%
Tl
3.00 · 17.6%
Fe
2.00 · 11.8%

能量与稳定性

凸包上方能量
0.0740
eV/atom
形成能
-0.0658
eV/atom
校正后总能量
-127.7200
eV
原始总能量
-127.7200
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
19.8495
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C12_89_spg139

分解产物

Zr3Fe Zr3Tl ZrFe2

计算时间

2024-03-12 03:04:29.842478

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: agm007974366).

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 agm007974366
data_agm007974366
_cell_length_a     7.83602
_cell_length_b     7.83602
_cell_length_c     7.83602
_cell_angle_alpha  112.10251
_cell_angle_beta   112.10251
_cell_angle_gamma  104.32787
_cell_volume       368.18357
_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 0.29294 0.29294 0.58588 1.00000
  Zr2 Zr 0.70706 0.70706 0.41412 1.00000
  Zr3 Zr 0.70706 0.29294 0.00000 1.00000
  Zr4 Zr 0.29294 0.70706 0.00000 1.00000
  Zr5 Zr 0.77186 0.02614 0.25428 1.00000
  Zr6 Zr 0.22814 0.97386 0.74572 1.00000
  Zr7 Zr 0.77186 0.51758 0.74572 1.00000
  Zr8 Zr 0.51758 0.77186 0.74572 1.00000
  Zr9 Zr 0.22814 0.48242 0.25428 1.00000
  Zr10 Zr 0.48242 0.22814 0.25428 1.00000
  Zr11 Zr 0.02614 0.77186 0.25428 1.00000
  Zr12 Zr 0.97386 0.22814 0.74572 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.63343 0.63343 0.00000 1.00000
  Fe2 Fe 0.36657 0.36657 0.00000 1.00000
获取直接链接