导航

HEAS Data Platform · 材料科学计算数据库

Nb2CdHPt

Alexandria ALEX

Alex-ID: agm007494294 · 空间群: P-1 (#2)

基础信息

化学式
Nb2CdHPt
Alex-ID
agm007494294
元素数
4
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
151.61
ų
晶胞参数 a
2.8824
Å
晶胞参数 b
5.8930
Å
晶胞参数 c
9.9528
Å
α 角
76.53
°
β 角
74.06
°
γ 角
70.81
°

组成

元素组成(原子分数)
组成信息
化学式
Nb2CdHPt
Nb
4.00 · 40.0%
Cd
2.00 · 20.0%
H
2.00 · 20.0%
Pt
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1305
eV/atom
形成能
-0.2453
eV/atom
校正后总能量
-63.2346
eV
原始总能量
-63.2346
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0284
eV
费米能级态密度
4.1476
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1544_spg12

分解产物

NbH NbPt Cd

计算时间

2024-03-16 10:08:42.656320

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: agm007494294).

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 agm007494294
data_agm007494294
_cell_length_a     2.88236
_cell_length_b     5.89302
_cell_length_c     9.95276
_cell_angle_alpha  76.52741
_cell_angle_beta   74.05728
_cell_angle_gamma  70.80768
_cell_volume       151.61140
_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 0.50895 0.42300 0.87167 1.00000
  Nb2 Nb 0.93536 0.89924 0.86756 1.00000
  Nb3 Nb 0.49105 0.57700 0.12833 1.00000
  Nb4 Nb 0.06464 0.10076 0.13244 1.00000
  Cd1 Cd 0.89788 0.73263 0.60114 1.00000
  Cd2 Cd 0.10212 0.26737 0.39886 1.00000
  H1 H 0.18266 0.14787 0.92821 1.00000
  H2 H 0.81734 0.85213 0.07179 1.00000
  Pt1 Pt 0.38783 0.22034 0.66096 1.00000
  Pt2 Pt 0.61217 0.77966 0.33904 1.00000
获取直接链接