导航

HEAS Data Platform · 材料科学计算数据库

TmHf3Pt2

Alexandria ALEX

Alex-ID: agm033160901 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式
TmHf3Pt2
Alex-ID
agm033160901
元素数
3
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
253.70
ų
晶胞参数 a
4.5969
Å
晶胞参数 b
6.7471
Å
晶胞参数 c
8.1799
Å
α 角
90.00
°
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
TmHf3Pt2
Tm
2.00 · 16.7%
Hf
6.00 · 50.0%
Pt
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8377
eV/atom
校正后总能量
-103.0675
eV
原始总能量
-103.0675
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.2152
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_388_spg4

分解产物

TmHf3Pt2

计算时间

2025-04-15 10:38:25

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: agm033160901).

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 agm033160901
data_agm033160901
_cell_length_a     4.59687
_cell_length_b     6.74708
_cell_length_c     8.17993
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.70404
_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
  Tm1 Tm 0.50000 0.51148 0.43079 1.00000
  Tm2 Tm 0.50000 0.01148 0.56921 1.00000
  Hf1 Hf 0.00000 0.48826 0.07309 1.00000
  Hf2 Hf 0.00000 0.98826 0.92691 1.00000
  Hf3 Hf 0.50000 0.65381 0.83419 1.00000
  Hf4 Hf 0.50000 0.15381 0.16581 1.00000
  Hf5 Hf 0.00000 0.34426 0.67358 1.00000
  Hf6 Hf 0.00000 0.84426 0.32642 1.00000
  Pt1 Pt 0.50000 0.76035 0.15266 1.00000
  Pt2 Pt 0.50000 0.26035 0.84734 1.00000
  Pt3 Pt 0.00000 0.24190 0.33829 1.00000
  Pt4 Pt 0.00000 0.74190 0.66171 1.00000
获取直接链接