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Nd3Tl3NiPd2

Alexandria ALEX

Alex-ID: agm034607620 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Nd3Tl3NiPd2
Alex-ID
agm034607620
元素数
4
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
211.70
ų
晶胞参数 a
7.9355
Å
晶胞参数 b
7.9355
Å
晶胞参数 c
3.8819
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd3Tl3NiPd2
Nd
3.00 · 33.3%
Tl
3.00 · 33.3%
Ni
1.00 · 11.1%
Pd
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0109
eV/atom
形成能
-0.5414
eV/atom
校正后总能量
-42.4583
eV
原始总能量
-42.4583
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
6.8174
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3D3_46_spg189

分解产物

Nd5Ni19 Nd2TlPd2 NdTl3 Nd2TlNi2

计算时间

2024-12-03 12:10:04

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: agm034607620).

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 agm034607620
data_agm034607620
_cell_length_a     7.93553
_cell_length_b     7.93553
_cell_length_c     3.88186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       211.70104
_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 0.40665 0.00000 0.00000 1.00000
  Nd2 Nd 0.59335 0.59335 0.00000 1.00000
  Nd3 Nd 0.00000 0.40665 0.00000 1.00000
  Tl1 Tl 0.00000 0.74822 0.50000 1.00000
  Tl2 Tl 0.25178 0.25178 0.50000 1.00000
  Tl3 Tl 0.74822 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66667 0.33333 0.50000 1.00000
  Pd2 Pd 0.33333 0.66667 0.50000 1.00000
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