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MgZr(H3Pt)2

Alexandria ALEX

Alex-ID: agm007455305 · 空间群: C2/c (#15)

基础信息

化学式
MgZr(H3Pt)2
Alex-ID
agm007455305
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
195.87
ų
晶胞参数 a
5.9450
Å
晶胞参数 b
5.9450
Å
晶胞参数 c
6.6382
Å
α 角
72.45
°
β 角
72.45
°
γ 角
105.60
°

组成

元素组成(原子分数)
组成信息
化学式
MgZr(H3Pt)2
Mg
2.00 · 10.0%
Zr
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1789
eV/atom
形成能
-0.3093
eV/atom
校正后总能量
-89.6998
eV
原始总能量
-89.6998
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0900
eV
费米能级态密度
2.8086
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_427_spg15

分解产物

MgH6Pt ZrPt3 ZrH2 MgPt

计算时间

2024-02-09 08:01:00

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: agm007455305).

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 agm007455305
data_agm007455305
_cell_length_a     5.94504
_cell_length_b     5.94504
_cell_length_c     6.63821
_cell_angle_alpha  72.45018
_cell_angle_beta   72.45018
_cell_angle_gamma  105.59655
_cell_volume       195.87069
_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
  Mg1 Mg 0.61998 0.38002 0.75000 1.00000
  Mg2 Mg 0.38002 0.61998 0.25000 1.00000
  Zr1 Zr 0.21351 0.78649 0.75000 1.00000
  Zr2 Zr 0.78649 0.21351 0.25000 1.00000
  H1 H 0.60188 0.08574 0.61586 1.00000
  H2 H 0.91426 0.39812 0.88414 1.00000
  H3 H 0.39812 0.91426 0.38414 1.00000
  H4 H 0.08574 0.60188 0.11586 1.00000
  H5 H 0.73214 0.82183 0.43583 1.00000
  H6 H 0.17817 0.26786 0.06417 1.00000
  H7 H 0.26786 0.17817 0.56417 1.00000
  H8 H 0.82183 0.73214 0.93583 1.00000
  H9 H 0.46381 0.68716 0.89997 1.00000
  H10 H 0.31284 0.53619 0.60003 1.00000
  H11 H 0.53619 0.31284 0.10003 1.00000
  H12 H 0.68716 0.46381 0.39997 1.00000
  Pt1 Pt 0.88503 0.76600 0.19182 1.00000
  Pt2 Pt 0.23400 0.11497 0.30818 1.00000
  Pt3 Pt 0.11497 0.23400 0.80818 1.00000
  Pt4 Pt 0.76600 0.88503 0.69182 1.00000
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