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Ba3Eu7Pt2

Alexandria ALEX

Alex-ID: agm101329892 · 空间群: R-3m (#166)

基础信息

化学式
Ba3Eu7Pt2
Alex-ID
agm101329892
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
525.77
ų
晶胞参数 a
7.6669
Å
晶胞参数 b
7.6669
Å
晶胞参数 c
11.2261
Å
α 角
70.10
°
β 角
109.90
°
γ 角
119.94
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3Eu7Pt2
Ba
3.00 · 25.0%
Eu
7.00 · 58.3%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0459
eV/atom
形成能
-0.3593
eV/atom
校正后总能量
-94.1774
eV
原始总能量
-94.1774
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
47.8855
总磁矩
51.5399
μB

其他信息

原型 ID

A2B3C7_54_spg12

分解产物

Eu5Pt2 Ba Eu

计算时间

2025-05-15 11:08:14

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: agm101329892).

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 agm101329892
data_agm101329892
_cell_length_a     7.66693
_cell_length_b     7.66693
_cell_length_c     11.22610
_cell_angle_alpha  70.09604
_cell_angle_beta   109.90396
_cell_angle_gamma  119.93747
_cell_volume       525.77332
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.85540 0.14460 0.56608 1.00000
  Ba3 Ba 0.14460 0.85540 0.43392 1.00000
  Eu1 Eu 0.50000 0.50000 0.50000 1.00000
  Eu2 Eu 0.43772 0.06278 0.81179 1.00000
  Eu3 Eu 0.93722 0.56228 0.81179 1.00000
  Eu4 Eu 0.43770 0.56230 0.81206 1.00000
  Eu5 Eu 0.56228 0.93722 0.18821 1.00000
  Eu6 Eu 0.56230 0.43770 0.18794 1.00000
  Eu7 Eu 0.06278 0.43772 0.18821 1.00000
  Pt1 Pt 0.66712 0.33288 0.00052 1.00000
  Pt2 Pt 0.33288 0.66712 0.99948 1.00000
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