ScH3Pt2

Alexandria ALEX

Alex-ID: agm006456534 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

ScH3Pt2

Alex-ID

agm006456534

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

260.04

Å³

晶胞参数 a

8.8545

晶胞参数 b

5.0826

晶胞参数 c

6.5086

α 角

62.59

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

ScH3Pt2

4.00 · 16.7%

12.00 · 50.0%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0689

eV/atom

形成能

-0.5269

eV/atom

校正后总能量

-125.5526

原始总能量

-125.5526

电子结构

间接带隙

0.1094

直接带隙

0.4633

费米能级态密度

1.3683

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_5846_spg14

分解产物

ScH3Pt ScPt3 H2

计算时间

2024-02-27 14:51:49.285067

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: agm006456534).

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 agm006456534
data_agm006456534
_cell_length_a     8.85449
_cell_length_b     5.08257
_cell_length_c     6.50861
_cell_angle_alpha  62.59395
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.03640
_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
  Sc1 Sc 0.10684 0.23476 0.76288 1.00000
  Sc2 Sc 0.39316 0.23476 0.26288 1.00000
  Sc3 Sc 0.60684 0.76524 0.73712 1.00000
  Sc4 Sc 0.89316 0.76524 0.23712 1.00000
  H1 H 0.59832 0.15044 0.78676 1.00000
  H2 H 0.90168 0.15044 0.28676 1.00000
  H3 H 0.92431 0.55417 0.62130 1.00000
  H4 H 0.57569 0.55417 0.12130 1.00000
  H5 H 0.33194 0.97583 0.88581 1.00000
  H6 H 0.16806 0.97583 0.38581 1.00000
  H7 H 0.83194 0.02417 0.61419 1.00000
  H8 H 0.66806 0.02417 0.11419 1.00000
  H9 H 0.42431 0.44583 0.87870 1.00000
  H10 H 0.07569 0.44583 0.37870 1.00000
  H11 H 0.09832 0.84956 0.71324 1.00000
  H12 H 0.40168 0.84956 0.21324 1.00000
  Pt1 Pt 0.77642 0.30849 0.68882 1.00000
  Pt2 Pt 0.72358 0.30849 0.18882 1.00000
  Pt3 Pt 0.42032 0.27057 0.65971 1.00000
  Pt4 Pt 0.07968 0.27057 0.15971 1.00000
  Pt5 Pt 0.92032 0.72943 0.84029 1.00000
  Pt6 Pt 0.57968 0.72943 0.34029 1.00000
  Pt7 Pt 0.27642 0.69151 0.81118 1.00000
  Pt8 Pt 0.22358 0.69151 0.31118 1.00000

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