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ZrCo(H4Pt)2

Alexandria ALEX

Alex-ID: agm007456700 · 空间群: P1 (#1)

基础信息

化学式
ZrCo(H4Pt)2
Alex-ID
agm007456700
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
106.25
ų
晶胞参数 a
4.1511
Å
晶胞参数 b
4.3451
Å
晶胞参数 c
6.3278
Å
α 角
107.00
°
β 角
79.52
°
γ 角
100.71
°

组成

元素组成(原子分数)
组成信息
化学式
ZrCo(H4Pt)2
Zr
1.00 · 8.3%
Co
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
0.1395
eV/atom
形成能
-0.1588
eV/atom
校正后总能量
-55.6713
eV
原始总能量
-55.6713
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
1.5384
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_2120_spg1

分解产物

ZrCoH6 CoH ZrPt3 H2

计算时间

2024-03-16 02:45:58.545615

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: agm007456700).

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 agm007456700
data_agm007456700
_cell_length_a     4.15115
_cell_length_b     4.34507
_cell_length_c     6.32777
_cell_angle_alpha  106.99778
_cell_angle_beta   79.52182
_cell_angle_gamma  100.71245
_cell_volume       106.25388
_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
  Zr1 Zr 0.01451 0.18044 0.56442 1.00000
  Co1 Co 0.91641 0.78758 0.84116 1.00000
  H1 H 0.63844 0.96640 0.78886 1.00000
  H2 H 0.01879 0.13606 0.08819 1.00000
  H3 H 0.51689 0.37727 0.41615 1.00000
  H4 H 0.14335 0.55087 0.89202 1.00000
  H5 H 0.70542 0.65100 0.07275 1.00000
  H6 H 0.10010 0.71146 0.59913 1.00000
  H7 H 0.28672 0.81351 0.35393 1.00000
  H8 H 0.64050 0.51131 0.72937 1.00000
  Pt1 Pt 0.62020 0.02618 0.24566 1.00000
  Pt2 Pt 0.39866 0.28791 0.90836 1.00000
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