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Nd4Tl5Cu2

Alexandria ALEX

Alex-ID: agm003367167 · 空间群: P2/m (#10)

基础信息

化学式
Nd4Tl5Cu2
Alex-ID
agm003367167
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
299.57
ų
晶胞参数 a
3.8187
Å
晶胞参数 b
8.0421
Å
晶胞参数 c
9.7708
Å
α 角
93.27
°
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
Nd4Tl5Cu2
Nd
4.00 · 36.4%
Tl
5.00 · 45.5%
Cu
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0675
eV/atom
形成能
-0.2505
eV/atom
校正后总能量
-41.9966
eV
原始总能量
-41.9966
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
9.2586
总磁矩
0.0001
μB

其他信息

原型 ID

A2B4C5_108_spg10

分解产物

NdTl NdCu5 Nd3Tl5

计算时间

2022-02-05 02:08:33.357076

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: agm003367167).

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 agm003367167
data_agm003367167
_cell_length_a     3.81867
_cell_length_b     8.04205
_cell_length_c     9.77077
_cell_angle_alpha  93.27127
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.57114
_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 0.50000 0.77692 0.57667 1.00000
  Nd2 Nd 0.50000 0.19671 0.85124 1.00000
  Nd3 Nd 0.50000 0.22308 0.42333 1.00000
  Nd4 Nd 0.50000 0.80329 0.14876 1.00000
  Tl1 Tl 0.00000 0.55218 0.33686 1.00000
  Tl2 Tl 0.00000 0.14563 0.14015 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.85437 0.85985 1.00000
  Tl5 Tl 0.00000 0.44782 0.66314 1.00000
  Cu1 Cu 0.00000 0.06965 0.62222 1.00000
  Cu2 Cu 0.00000 0.93035 0.37778 1.00000
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