导航

HEAS Data Platform · 材料科学计算数据库

Ca2Nb(H4Pt)3

Alexandria ALEX

Alex-ID: agm006531352 · 空间群: P1 (#1)

基础信息

化学式
Ca2Nb(H4Pt)3
Alex-ID
agm006531352
元素数
4
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
171.32
ų
晶胞参数 a
5.9071
Å
晶胞参数 b
6.0850
Å
晶胞参数 c
6.1873
Å
α 角
60.84
°
β 角
66.41
°
γ 角
65.67
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Nb(H4Pt)3
Ca
2.00 · 11.1%
Nb
1.00 · 5.6%
H
12.00 · 66.7%
Pt
3.00 · 16.7%

能量与稳定性

凸包上方能量
0.1774
eV/atom
形成能
-0.3390
eV/atom
校正后总能量
-77.3173
eV
原始总能量
-77.3173
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
2.0926
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_204_spg12

分解产物

CaH6Pt NbPt

计算时间

2025-05-26 11:22:59

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: agm006531352).

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 agm006531352
data_agm006531352
_cell_length_a     5.90713
_cell_length_b     6.08496
_cell_length_c     6.18733
_cell_angle_alpha  60.84277
_cell_angle_beta   66.41010
_cell_angle_gamma  65.66558
_cell_volume       171.31668
_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
  Ca1 Ca 0.71424 0.59807 0.58965 1.00000
  Ca2 Ca 0.41841 0.29609 0.34142 1.00000
  Nb1 Nb 0.03021 0.01714 0.99842 1.00000
  H1 H 0.97326 0.24248 0.37392 1.00000
  H2 H 0.41287 0.89565 0.79373 1.00000
  H3 H 0.82604 0.34636 0.01939 1.00000
  H4 H 0.17167 0.79962 0.31517 1.00000
  H5 H 0.76313 0.97259 0.28586 1.00000
  H6 H 0.25506 0.20347 0.97766 1.00000
  H7 H 0.22271 0.60313 0.76143 1.00000
  H8 H 0.69940 0.18452 0.93539 1.00000
  H9 H 0.08444 0.63661 0.18761 1.00000
  H10 H 0.56301 0.29641 0.61159 1.00000
  H11 H 0.06730 0.28726 0.68374 1.00000
  H12 H 0.62697 0.72494 0.11869 1.00000
  Pt1 Pt 0.99236 0.48818 0.07843 1.00000
  Pt2 Pt 0.10019 0.89667 0.56147 1.00000
  Pt3 Pt 0.57873 0.01081 0.86644 1.00000
获取直接链接