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La3Be2Pt7

Alexandria ALEX

Alex-ID: agm024260328 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
La3Be2Pt7
Alex-ID
agm024260328
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
225.74
ų
晶胞参数 a
13.1794
Å
晶胞参数 b
13.1794
Å
晶胞参数 c
4.1331
Å
α 角
90.00
°
β 角
90.00
°
γ 角
161.67
°

组成

元素组成（原子分数）
组成信息
化学式
La3Be2Pt7
La
3.00 · 25.0%
Be
2.00 · 16.7%
Pt
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0323
eV/atom
形成能
-0.9869
eV/atom
校正后总能量
-76.6940
eV
原始总能量
-76.6939
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
2.9654
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_182_spg10

分解产物

La3Pt5 La15Pt32 LaBe2Pt3

计算时间

2024-11-01 14:14:15.340336

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: agm024260328).

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 agm024260328
data_agm024260328
_cell_length_a     13.17937
_cell_length_b     13.17937
_cell_length_c     4.13313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.67283
_cell_volume       225.74104
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.82217 0.17783 0.00000 1.00000
  La3 La 0.17783 0.82217 0.00000 1.00000
  Be1 Be 0.62681 0.37319 0.50000 1.00000
  Be2 Be 0.37319 0.62681 0.50000 1.00000
  Pt1 Pt 0.08635 0.91365 0.50000 1.00000
  Pt2 Pt 0.71520 0.28480 0.50000 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.91365 0.08635 0.50000 1.00000
  Pt5 Pt 0.41378 0.58622 0.00000 1.00000
  Pt6 Pt 0.58622 0.41378 0.00000 1.00000
  Pt7 Pt 0.28480 0.71520 0.50000 1.00000
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