PmAg2H8Pt3

Alexandria ALEX

Alex-ID: agm006701547 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

PmAg2H8Pt3

Alex-ID

agm006701547

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

164.24

Å³

晶胞参数 a

5.3551

晶胞参数 b

4.9142

晶胞参数 c

7.2447

α 角

104.66

β 角

116.25

γ 角

89.51

组成

元素组成（原子分数）

组成信息

化学式

PmAg2H8Pt3

1.00 · 7.1%

2.00 · 14.3%

8.00 · 57.1%

3.00 · 21.4%

能量与稳定性

凸包上方能量

0.0942

eV/atom

形成能

-0.2269

eV/atom

校正后总能量

-57.8110

原始总能量

-57.8110

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.1900

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D8_523_spg1

分解产物

PmH5Pt Pm(HPt)3 Pm(H3Pt)4 Ag

计算时间

2024-02-24 22:23:54

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: agm006701547).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006701547
data_agm006701547
_cell_length_a     5.35506
_cell_length_b     4.91424
_cell_length_c     7.24470
_cell_angle_alpha  104.66150
_cell_angle_beta   116.25140
_cell_angle_gamma  89.51051
_cell_volume       164.24173
_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
  Pm1 Pm 0.20895 0.22982 0.27065 1.00000
  Ag1 Ag 0.69163 0.99780 0.70368 1.00000
  Ag2 Ag 0.61822 0.60198 0.12552 1.00000
  H1 H 0.35362 0.65917 0.59728 1.00000
  H2 H 0.75026 0.99186 0.41940 1.00000
  H3 H 0.61656 0.56880 0.44500 1.00000
  H4 H 0.78378 0.36085 0.94248 1.00000
  H5 H 0.80349 0.85334 0.96590 1.00000
  H6 H 0.24045 0.35826 0.96630 1.00000
  H7 H 0.26721 0.84210 0.98647 1.00000
  H8 H 0.20054 0.22181 0.60592 1.00000
  Pt1 Pt 0.85338 0.35299 0.49212 1.00000
  Pt2 Pt 0.10221 0.85664 0.51930 1.00000
  Pt3 Pt 0.03167 0.61191 0.97464 1.00000

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