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Th4H4Pt3

Alexandria ALEX

Alex-ID: agm006375656 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Th4H4Pt3
Alex-ID
agm006375656
元素数
3
位点数
11
空间群
Amm2 (#38)
晶系
orthorhombic
体积
199.48
ų
晶胞参数 a
6.5333
Å
晶胞参数 b
6.5333
Å
晶胞参数 c
8.2811
Å
α 角
90.00
°
β 角
90.00
°
γ 角
145.64
°

组成

元素组成（原子分数）
组成信息
化学式
Th4H4Pt3
Th
4.00 · 36.4%
H
4.00 · 36.4%
Pt
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0659
eV/atom
形成能
-0.8492
eV/atom
校正后总能量
-70.2543
eV
原始总能量
-70.2543
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0506
eV
费米能级态密度
5.4285
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_33_spg38

分解产物

Th2HPt2 ThH3 ThPt

计算时间

2024-02-24 12:44:09

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: agm006375656).

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 agm006375656
data_agm006375656
_cell_length_a     6.53326
_cell_length_b     6.53326
_cell_length_c     8.28111
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.64195
_cell_volume       199.48368
_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
  Th1 Th 0.30172 0.69828 0.74481 1.00000
  Th2 Th 0.30172 0.69828 0.25519 1.00000
  Th3 Th 0.01380 0.98620 0.00000 1.00000
  Th4 Th 0.02284 0.97716 0.50000 1.00000
  H1 H 0.38891 0.61109 0.00000 1.00000
  H2 H 0.41395 0.58605 0.50000 1.00000
  H3 H 0.91040 0.08960 0.75871 1.00000
  H4 H 0.91040 0.08960 0.24129 1.00000
  Pt1 Pt 0.60052 0.39948 0.23047 1.00000
  Pt2 Pt 0.60052 0.39948 0.76953 1.00000
  Pt3 Pt 0.73673 0.26327 0.50000 1.00000
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