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KSb2Pt3

Alexandria ALEX

Alex-ID: agm005669618 · 空间群: P-1 (#2)

基础信息

化学式
KSb2Pt3
Alex-ID
agm005669618
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
287.19
ų
晶胞参数 a
4.4862
Å
晶胞参数 b
8.0595
Å
晶胞参数 c
9.5604
Å
α 角
58.88
°
β 角
76.09
°
γ 角
81.98
°

组成

元素组成(原子分数)
组成信息
化学式
KSb2Pt3
K
2.00 · 16.7%
Sb
4.00 · 33.3%
Pt
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0292
eV/atom
形成能
-0.3769
eV/atom
校正后总能量
-59.7445
eV
原始总能量
-59.7445
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0405
eV
费米能级态密度
4.8612
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2528_spg2

分解产物

K(SbPt)2 Sb2Pt3 KPt2

计算时间

2023-08-19 02:06:15.503061

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: agm005669618).

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 agm005669618
data_agm005669618
_cell_length_a     4.48624
_cell_length_b     8.05948
_cell_length_c     9.56043
_cell_angle_alpha  58.87585
_cell_angle_beta   76.08762
_cell_angle_gamma  81.98470
_cell_volume       287.18538
_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
  K1 K 0.07421 0.78163 0.93436 1.00000
  K2 K 0.92579 0.21837 0.06564 1.00000
  Sb1 Sb 0.56306 0.19675 0.76459 1.00000
  Sb2 Sb 0.43694 0.80325 0.23541 1.00000
  Sb3 Sb 0.28013 0.34210 0.28166 1.00000
  Sb4 Sb 0.71987 0.65790 0.71834 1.00000
  Pt1 Pt 0.70789 0.03946 0.56174 1.00000
  Pt2 Pt 0.12819 0.23840 0.60283 1.00000
  Pt3 Pt 0.29468 0.54985 0.62348 1.00000
  Pt4 Pt 0.70532 0.45015 0.37652 1.00000
  Pt5 Pt 0.87181 0.76160 0.39717 1.00000
  Pt6 Pt 0.29211 0.96054 0.43826 1.00000
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