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Nd2Mg12Tl7

Alexandria ALEX

Alex-ID: agm005674656 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式
Nd2Mg12Tl7
Alex-ID
agm005674656
元素数
3
位点数
21
空间群
P-3 (#147)
晶系
trigonal
体积
532.45
ų
晶胞参数 a
4.5105
Å
晶胞参数 b
11.6751
Å
晶胞参数 c
11.6751
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd2Mg12Tl7
Nd
2.00 · 9.5%
Mg
12.00 · 57.1%
Tl
7.00 · 33.3%

能量与稳定性

凸包上方能量
0.0364
eV/atom
形成能
-0.1075
eV/atom
校正后总能量
-47.5007
eV
原始总能量
-47.5007
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
8.7564
总磁矩
0.0000
μB

其他信息

原型 ID

A2B7C12_5_spg147

分解产物

NdMg3Tl2 Mg2Tl

计算时间

2023-06-21 07:56:54.594058

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: agm005674656).

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 agm005674656
data_agm005674656
_cell_length_a     4.51052
_cell_length_b     11.67512
_cell_length_c     11.67512
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       532.45179
_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
  Nd1 Nd 0.26595 0.33333 0.66667 1.00000
  Nd2 Nd 0.73405 0.66667 0.33333 1.00000
  Mg1 Mg 0.25040 0.61032 0.03860 1.00000
  Mg2 Mg 0.25040 0.42828 0.38968 1.00000
  Mg3 Mg 0.25040 0.96140 0.57172 1.00000
  Mg4 Mg 0.74960 0.38968 0.96140 1.00000
  Mg5 Mg 0.74960 0.57172 0.61032 1.00000
  Mg6 Mg 0.74960 0.03860 0.42828 1.00000
  Mg7 Mg 0.24711 0.10684 0.26747 1.00000
  Mg8 Mg 0.24711 0.16064 0.89316 1.00000
  Mg9 Mg 0.24711 0.73253 0.83936 1.00000
  Mg10 Mg 0.75289 0.89316 0.73253 1.00000
  Mg11 Mg 0.75289 0.83936 0.10684 1.00000
  Mg12 Mg 0.75289 0.26747 0.16064 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.24595 0.85866 0.28727 1.00000
  Tl3 Tl 0.24595 0.42861 0.14134 1.00000
  Tl4 Tl 0.24595 0.71273 0.57139 1.00000
  Tl5 Tl 0.75405 0.14134 0.71273 1.00000
  Tl6 Tl 0.75405 0.57139 0.85866 1.00000
  Tl7 Tl 0.75405 0.28727 0.42861 1.00000
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