导航

HEAS Data Platform · 材料科学计算数据库

Ba2NdPaTe6

Alexandria ALEX

Alex-ID: agm017376448 · 空间群: P2_1/c (#14)

基础信息

化学式
Ba2NdPaTe6
Alex-ID
agm017376448
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
798.28
ų
晶胞参数 a
7.9044
Å
晶胞参数 b
8.6353
Å
晶胞参数 c
14.1108
Å
α 角
90.00
°
β 角
124.02
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2NdPaTe6
Ba
4.00 · 20.0%
Nd
2.00 · 10.0%
Pa
2.00 · 10.0%
Te
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0103
eV/atom
形成能
-1.3600
eV/atom
校正后总能量
-101.1343
eV
原始总能量
-101.1342
eV

电子结构

间接带隙
1.1333
eV
直接带隙
1.1374
eV
费米能级态密度
-0.0293
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2226_spg4

分解产物

Nd5Te9 Ba5(PaTe4)3 Nd2Te3 BaTe

计算时间

2025-02-28 21:39:11

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: agm017376448).

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 agm017376448
data_agm017376448
_cell_length_a     7.90437
_cell_length_b     8.63528
_cell_length_c     14.11078
_cell_angle_alpha  90.00000
_cell_angle_beta   124.02205
_cell_angle_gamma  90.00000
_cell_volume       798.28099
_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
  Ba1 Ba 0.21401 0.59544 0.75011 1.00000
  Ba2 Ba 0.21401 0.90456 0.25011 1.00000
  Ba3 Ba 0.78599 0.40456 0.24989 1.00000
  Ba4 Ba 0.78599 0.09544 0.74989 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.13453 0.81588 0.94627 1.00000
  Te2 Te 0.13453 0.68412 0.44627 1.00000
  Te3 Te 0.86547 0.18412 0.05373 1.00000
  Te4 Te 0.86547 0.31588 0.55373 1.00000
  Te5 Te 0.73005 0.80203 0.55554 1.00000
  Te6 Te 0.73005 0.69797 0.05554 1.00000
  Te7 Te 0.26995 0.19797 0.44446 1.00000
  Te8 Te 0.26995 0.30203 0.94446 1.00000
  Te9 Te 0.36426 0.97944 0.75625 1.00000
  Te10 Te 0.36426 0.52056 0.25625 1.00000
  Te11 Te 0.63574 0.02056 0.24375 1.00000
  Te12 Te 0.63574 0.47944 0.74375 1.00000
获取直接链接