导航

HEAS Data Platform · 材料科学计算数据库

Ta3TiZn12

Alexandria ALEX

Alex-ID: agm044124405 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ta3TiZn12
Alex-ID
agm044124405
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
242.33
ų
晶胞参数 a
3.9330
Å
晶胞参数 b
3.9328
Å
晶胞参数 c
15.6672
Å
α 角
90.00
°
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
Ta3TiZn12
Ta
3.00 · 18.8%
Ti
1.00 · 6.3%
Zn
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0120
eV/atom
形成能
-0.0833
eV/atom
校正后总能量
-60.1249
eV
原始总能量
-60.1249
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
8.0385
总磁矩
-0.0007
μB

其他信息

原型 ID

AB3C12_273_spg2

分解产物

Ti3Zn22 TiZn3 TaZn2

计算时间

2025-02-28 21:41:01

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: agm044124405).

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 agm044124405
data_agm044124405
_cell_length_a     3.93295
_cell_length_b     3.93280
_cell_length_c     15.66719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.33217
_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
  Ta1 Ta 0.50000 0.00000 0.74998 1.00000
  Ta2 Ta 0.50000 0.00000 0.00000 1.00000
  Ta3 Ta 0.50000 0.00000 0.25002 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.74924 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.00000 0.50000 0.25076 1.00000
  Zn5 Zn 0.00000 0.00000 0.62386 1.00000
  Zn6 Zn 0.00000 0.00000 0.87490 1.00000
  Zn7 Zn 0.00000 0.00000 0.12510 1.00000
  Zn8 Zn 0.00000 0.00000 0.37614 1.00000
  Zn9 Zn 0.50000 0.50000 0.62383 1.00000
  Zn10 Zn 0.50000 0.50000 0.87490 1.00000
  Zn11 Zn 0.50000 0.50000 0.12510 1.00000
  Zn12 Zn 0.50000 0.50000 0.37617 1.00000
获取直接链接