导航

HEAS Data Platform · 材料科学计算数据库

MgTi(H3Pt)2

Alexandria ALEX

Alex-ID: agm007707327 · 空间群: C2/c (#15)

基础信息

化学式
MgTi(H3Pt)2
Alex-ID
agm007707327
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
175.79
ų
晶胞参数 a
5.7911
Å
晶胞参数 b
5.7911
Å
晶胞参数 c
5.5642
Å
α 角
77.87
°
β 角
102.13
°
γ 角
83.26
°

组成

元素组成(原子分数)
组成信息
化学式
MgTi(H3Pt)2
Mg
2.00 · 10.0%
Ti
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
0.1281
eV/atom
形成能
-0.3231
eV/atom
校正后总能量
-88.6708
eV
原始总能量
-88.6708
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0290
eV
费米能级态密度
5.1700
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

MgH6Pt TiPt3 TiH2 MgPt

计算时间

2025-05-27 03:21:30

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: agm007707327).

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 agm007707327
data_agm007707327
_cell_length_a     5.79109
_cell_length_b     5.79109
_cell_length_c     5.56421
_cell_angle_alpha  77.86657
_cell_angle_beta   102.13343
_cell_angle_gamma  83.25585
_cell_volume       175.79317
_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 0.15676 0.15676 0.25000 1.00000
  Mg2 Mg 0.84324 0.84324 0.75000 1.00000
  Ti1 Ti 0.58617 0.58617 0.25000 1.00000
  Ti2 Ti 0.41383 0.41383 0.75000 1.00000
  H1 H 0.56816 0.86831 0.40090 1.00000
  H2 H 0.86831 0.56816 0.09910 1.00000
  H3 H 0.43184 0.13169 0.59910 1.00000
  H4 H 0.13169 0.43184 0.90090 1.00000
  H5 H 0.79303 0.21165 0.43954 1.00000
  H6 H 0.21165 0.79303 0.06046 1.00000
  H7 H 0.20697 0.78835 0.56046 1.00000
  H8 H 0.78835 0.20697 0.93954 1.00000
  H9 H 0.46303 0.33041 0.11308 1.00000
  H10 H 0.33041 0.46303 0.38692 1.00000
  H11 H 0.53697 0.66959 0.88692 1.00000
  H12 H 0.66959 0.53697 0.61308 1.00000
  Pt1 Pt 0.94073 0.32533 0.68738 1.00000
  Pt2 Pt 0.32533 0.94073 0.81262 1.00000
  Pt3 Pt 0.05927 0.67467 0.31262 1.00000
  Pt4 Pt 0.67467 0.05927 0.18738 1.00000
获取直接链接