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Nd4Mg2TlCd

Alexandria ALEX

Alex-ID: agm044871771 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Nd4Mg2TlCd
Alex-ID
agm044871771
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
233.41
ų
晶胞参数 a
9.5040
Å
晶胞参数 b
9.5040
Å
晶胞参数 c
9.5040
Å
α 角
33.54
°
β 角
33.54
°
γ 角
33.54
°

组成

元素组成（原子分数）
组成信息
化学式
Nd4Mg2TlCd
Nd
4.00 · 50.0%
Mg
2.00 · 25.0%
Tl
1.00 · 12.5%
Cd
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0203
eV/atom
形成能
-0.2264
eV/atom
校正后总能量
-27.3797
eV
原始总能量
-27.3797
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
10.6133
总磁矩
0.0025
μB

其他信息

原型 ID

ABC2D4_882_spg12

分解产物

Nd4Mg3Cd Nd3MgCd2 Nd3Mg3Tl2Cd Nd

计算时间

2025-02-27 11:20:03

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: agm044871771).

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 agm044871771
data_agm044871771
_cell_length_a     9.50399
_cell_length_b     9.50399
_cell_length_c     9.50399
_cell_angle_alpha  33.53931
_cell_angle_beta   33.53931
_cell_angle_gamma  33.53931
_cell_volume       233.41352
_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 0.62413 0.62413 0.62413 1.00000
  Nd2 Nd 0.12589 0.12589 0.12589 1.00000
  Nd3 Nd 0.87411 0.87411 0.87411 1.00000
  Nd4 Nd 0.37587 0.37587 0.37587 1.00000
  Mg1 Mg 0.24943 0.24943 0.24943 1.00000
  Mg2 Mg 0.75057 0.75057 0.75057 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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