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SmTm(H3Pt)2

Alexandria ALEX

Alex-ID: agm007804162 · 空间群: C2/c (#15)

基础信息

化学式
SmTm(H3Pt)2
Alex-ID
agm007804162
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
228.33
ų
晶胞参数 a
6.1512
Å
晶胞参数 b
6.1512
Å
晶胞参数 c
7.1430
Å
α 角
67.08
°
β 角
67.08
°
γ 角
85.73
°

组成

元素组成(原子分数)
组成信息
化学式
SmTm(H3Pt)2
Sm
2.00 · 10.0%
Tm
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
0.0839
eV/atom
形成能
-0.5905
eV/atom
校正后总能量
-93.4297
eV
原始总能量
-93.4297
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1883
eV
费米能级态密度
3.1802
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

SmH3Pt TmH3Pt

计算时间

2024-06-04 03:29:19.745154

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: agm007804162).

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 agm007804162
data_agm007804162
_cell_length_a     6.15124
_cell_length_b     6.15124
_cell_length_c     7.14298
_cell_angle_alpha  67.07961
_cell_angle_beta   67.07961
_cell_angle_gamma  85.72596
_cell_volume       228.33119
_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
  Sm1 Sm 0.35367 0.64633 0.75000 1.00000
  Sm2 Sm 0.64633 0.35367 0.25000 1.00000
  Tm1 Tm 0.85753 0.14247 0.75000 1.00000
  Tm2 Tm 0.14247 0.85753 0.25000 1.00000
  H1 H 0.13804 0.91856 0.90539 1.00000
  H2 H 0.08144 0.86196 0.59461 1.00000
  H3 H 0.86196 0.08144 0.09461 1.00000
  H4 H 0.91856 0.13804 0.40539 1.00000
  H5 H 0.24661 0.24489 0.01207 1.00000
  H6 H 0.75511 0.75339 0.48793 1.00000
  H7 H 0.75339 0.75511 0.98793 1.00000
  H8 H 0.24489 0.24661 0.51207 1.00000
  H9 H 0.58424 0.34378 0.61204 1.00000
  H10 H 0.65622 0.41576 0.88796 1.00000
  H11 H 0.41576 0.65622 0.38796 1.00000
  H12 H 0.34378 0.58424 0.11204 1.00000
  Pt1 Pt 0.14158 0.35065 0.25814 1.00000
  Pt2 Pt 0.64935 0.85842 0.24186 1.00000
  Pt3 Pt 0.85842 0.64935 0.74186 1.00000
  Pt4 Pt 0.35065 0.14158 0.75814 1.00000
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