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Mg5Tl5Pb

Alexandria ALEX

Alex-ID: agm003673933 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Mg5Tl5Pb
Alex-ID
agm003673933
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
308.53
ų
晶胞参数 a
5.7559
Å
晶胞参数 b
6.9107
Å
晶胞参数 c
8.7555
Å
α 角
101.79
°
β 角
90.00
°
γ 角
114.61
°

组成

元素组成（原子分数）
组成信息
化学式
Mg5Tl5Pb
Mg
5.00 · 45.5%
Tl
5.00 · 45.5%
Pb
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1164
eV/atom
形成能
0.0762
eV/atom
校正后总能量
-22.6748
eV
原始总能量
-22.6748
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
4.5853
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C5_39_spg12

分解产物

MgTl2Pb Mg2Tl Tl

计算时间

2022-04-09 15:23:32.415308

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: agm003673933).

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 agm003673933
data_agm003673933
_cell_length_a     5.75594
_cell_length_b     6.91072
_cell_length_c     8.75552
_cell_angle_alpha  101.79407
_cell_angle_beta   90.00000
_cell_angle_gamma  114.61069
_cell_volume       308.53071
_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
  Mg1 Mg 0.77730 0.55460 0.08950 1.00000
  Mg2 Mg 0.82477 0.64955 0.73047 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.17523 0.35045 0.26953 1.00000
  Mg5 Mg 0.22270 0.44540 0.91050 1.00000
  Tl1 Tl 0.69484 0.38968 0.39131 1.00000
  Tl2 Tl 0.58554 0.17108 0.71090 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.41446 0.82892 0.28910 1.00000
  Tl5 Tl 0.30516 0.61032 0.60869 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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