导航

HEAS Data Platform · 材料科学计算数据库

Ta3Nb2Pd

Alexandria ALEX

Alex-ID: agm005662949 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Ta3Nb2Pd
Alex-ID
agm005662949
元素数
3
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
216.19
ų
晶胞参数 a
2.8128
Å
晶胞参数 b
5.2819
Å
晶胞参数 c
14.9973
Å
α 角
104.00
°
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
Ta3Nb2Pd
Ta
6.00 · 50.0%
Nb
4.00 · 33.3%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2044
eV/atom
形成能
0.0536
eV/atom
校正后总能量
-121.1371
eV
原始总能量
-121.1371
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
12.9093
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2784_spg11

分解产物

Ta4Nb4Pd TaNbPd Ta7Pd

计算时间

2023-08-23 00:45:28.335849

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: agm005662949).

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 agm005662949
data_agm005662949
_cell_length_a     2.81278
_cell_length_b     5.28189
_cell_length_c     14.99729
_cell_angle_alpha  104.00166
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.19122
_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 0.75000 0.60505 0.67202 1.00000
  Ta2 Ta 0.25000 0.39495 0.32798 1.00000
  Ta3 Ta 0.75000 0.90812 0.33249 1.00000
  Ta4 Ta 0.25000 0.09188 0.66751 1.00000
  Ta5 Ta 0.25000 0.26996 0.01529 1.00000
  Ta6 Ta 0.75000 0.73004 0.98471 1.00000
  Nb1 Nb 0.25000 0.74622 0.49821 1.00000
  Nb2 Nb 0.75000 0.25378 0.50179 1.00000
  Nb3 Nb 0.75000 0.02957 0.84385 1.00000
  Nb4 Nb 0.25000 0.97043 0.15615 1.00000
  Pd1 Pd 0.25000 0.50279 0.82625 1.00000
  Pd2 Pd 0.75000 0.49721 0.17375 1.00000
获取直接链接