La3Mg7Pt4

Alexandria ALEX

Alex-ID: agm005695534 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

La3Mg7Pt4

Alex-ID

agm005695534

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

315.24

Å³

晶胞参数 a

4.3349

晶胞参数 b

8.5264

晶胞参数 c

9.3910

α 角

72.24

β 角

76.66

γ 角

75.27

组成

元素组成（原子分数）

组成信息

化学式

La3Mg7Pt4

3.00 · 21.4%

7.00 · 50.0%

4.00 · 28.6%

能量与稳定性

凸包上方能量

0.0375

eV/atom

形成能

-0.7273

eV/atom

校正后总能量

-60.4795

原始总能量

-60.4795

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.0576

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C7_34_spg12

分解产物

LaMgPt LaMg2Pt Mg3Pt

计算时间

2023-06-29 17:11:04.170905

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: agm005695534).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005695534
data_agm005695534
_cell_length_a     4.33487
_cell_length_b     8.52640
_cell_length_c     9.39098
_cell_angle_alpha  72.23862
_cell_angle_beta   76.65585
_cell_angle_gamma  75.27365
_cell_volume       315.23907
_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 0.30344 0.17906 0.21406 1.00000
  La2 La 0.69656 0.82094 0.78594 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.32123 0.84585 0.51168 1.00000
  Mg2 Mg 0.48686 0.23012 0.79615 1.00000
  Mg3 Mg 0.83066 0.40723 0.93146 1.00000
  Mg4 Mg 0.67877 0.15415 0.48832 1.00000
  Mg5 Mg 0.16934 0.59277 0.06854 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.51314 0.76988 0.20385 1.00000
  Pt1 Pt 0.66303 0.43450 0.23944 1.00000
  Pt2 Pt 0.33697 0.56550 0.76056 1.00000
  Pt3 Pt 0.88924 0.90104 0.32048 1.00000
  Pt4 Pt 0.11076 0.09896 0.67952 1.00000

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