导航

HEAS Data Platform · 材料科学计算数据库

NaTi(H4Pt)2

Alexandria ALEX

Alex-ID: agm007205647 · 空间群: R-3m (#166)

基础信息

化学式
NaTi(H4Pt)2
Alex-ID
agm007205647
元素数
4
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
109.07
ų
晶胞参数 a
6.6034
Å
晶胞参数 b
6.6034
Å
晶胞参数 c
6.6034
Å
α 角
40.40
°
β 角
40.40
°
γ 角
40.40
°

组成

元素组成(原子分数)
组成信息
化学式
NaTi(H4Pt)2
Na
1.00 · 8.3%
Ti
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2594
eV/atom
形成能
-0.1195
eV/atom
校正后总能量
-48.7422
eV
原始总能量
-48.7422
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
2.7739
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_38_spg12

分解产物

Na2H6Pt TiH2 TiPt3 H2

计算时间

2024-08-14 09:06:30.294241

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: agm007205647).

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 agm007205647
data_agm007205647
_cell_length_a     6.60336
_cell_length_b     6.60336
_cell_length_c     6.60336
_cell_angle_alpha  40.40192
_cell_angle_beta   40.40192
_cell_angle_gamma  40.40192
_cell_volume       109.07236
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  H1 H 0.12983 0.12983 0.12983 1.00000
  H2 H 0.87282 0.45446 0.45446 1.00000
  H3 H 0.87017 0.87017 0.87017 1.00000
  H4 H 0.45446 0.45446 0.87282 1.00000
  H5 H 0.54554 0.54554 0.12718 1.00000
  H6 H 0.45446 0.87282 0.45446 1.00000
  H7 H 0.54554 0.12718 0.54554 1.00000
  H8 H 0.12718 0.54554 0.54554 1.00000
  Pt1 Pt 0.21821 0.21821 0.21821 1.00000
  Pt2 Pt 0.78179 0.78179 0.78179 1.00000
获取直接链接