导航

HEAS Data Platform · 材料科学计算数据库

Ti12Pd4N

Alexandria ALEX

Alex-ID: agm099600705 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ti12Pd4N
Alex-ID
agm099600705
元素数
3
位点数
17
空间群
P4/mmm (#123)
晶系
tetragonal
体积
267.71
ų
晶胞参数 a
8.1037
Å
晶胞参数 b
8.1037
Å
晶胞参数 c
4.0766
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
Ti12Pd4N
Ti
12.00 · 70.6%
Pd
4.00 · 23.5%
N
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.1142
eV/atom
形成能
-0.4599
eV/atom
校正后总能量
-131.2817
eV
原始总能量
-131.2816
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
24.7637
总磁矩
-0.0024
μB

其他信息

原型 ID

AB4C12_714_spg123

分解产物

Ti3Pd Ti2Pd Ti2N

计算时间

2025-04-21 01:57:51

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: agm099600705).

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 agm099600705
data_agm099600705
_cell_length_a     8.10368
_cell_length_b     8.10368
_cell_length_c     4.07659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.70809
_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
  Ti1 Ti 0.00000 0.74735 0.50000 1.00000
  Ti2 Ti 0.50000 0.74987 0.50000 1.00000
  Ti3 Ti 0.00000 0.25265 0.50000 1.00000
  Ti4 Ti 0.50000 0.25013 0.50000 1.00000
  Ti5 Ti 0.74735 0.00000 0.50000 1.00000
  Ti6 Ti 0.25265 0.00000 0.50000 1.00000
  Ti7 Ti 0.74987 0.50000 0.50000 1.00000
  Ti8 Ti 0.25013 0.50000 0.50000 1.00000
  Ti9 Ti 0.00000 0.00000 0.00000 1.00000
  Ti10 Ti 0.50000 0.00000 0.00000 1.00000
  Ti11 Ti 0.00000 0.50000 0.00000 1.00000
  Ti12 Ti 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.75005 0.75005 0.00000 1.00000
  Pd2 Pd 0.24995 0.75005 0.00000 1.00000
  Pd3 Pd 0.75005 0.24995 0.00000 1.00000
  Pd4 Pd 0.24995 0.24995 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
获取直接链接