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NbTeHPdICl

Alexandria ALEX

Alex-ID: agm002075813 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
NbTeHPdICl
Alex-ID
agm002075813
元素数
6
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
268.40
ų
晶胞参数 a
6.6142
Å
晶胞参数 b
3.5826
Å
晶胞参数 c
12.7730
Å
α 角
90.00
°
β 角
117.53
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NbTeHPdICl
Nb
2.00 · 16.7%
Te
2.00 · 16.7%
H
2.00 · 16.7%
Pd
2.00 · 16.7%
I
2.00 · 16.7%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2924
eV/atom
形成能
-0.4084
eV/atom
校正后总能量
-53.7969
eV
原始总能量
-53.7969
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0810
eV
费米能级态密度
6.1606
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDEF_255_spg8

分解产物

NbHI3 Nb3ICl6 H9I Te2Pd3 NbH2 NbTe2H

计算时间

2021-11-09 03:53:05.286566

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: agm002075813).

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 agm002075813
data_agm002075813
_cell_length_a     6.61417
_cell_length_b     3.58259
_cell_length_c     12.77301
_cell_angle_alpha  90.00000
_cell_angle_beta   117.52950
_cell_angle_gamma  90.00000
_cell_volume       268.39693
_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
  Nb1 Nb 0.67032 0.00000 0.07701 1.00000
  Nb2 Nb 0.67032 0.50000 0.57701 1.00000
  Te1 Te 0.41713 0.00000 0.63965 1.00000
  Te2 Te 0.41713 0.50000 0.13965 1.00000
  H1 H 0.93125 0.00000 0.05232 1.00000
  H2 H 0.93125 0.50000 0.55232 1.00000
  Pd1 Pd 0.13327 0.00000 0.99094 1.00000
  Pd2 Pd 0.13327 0.50000 0.49094 1.00000
  I1 I 0.99867 0.00000 0.75088 1.00000
  I2 I 0.99867 0.50000 0.25088 1.00000
  Cl1 Cl 0.58646 0.00000 0.41967 1.00000
  Cl2 Cl 0.58646 0.50000 0.91967 1.00000
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