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Nd2In4Ge2Pt3

Alexandria ALEX

Alex-ID: agm024454310 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Nd2In4Ge2Pt3
Alex-ID
agm024454310
元素数
4
位点数
11
空间群
Cmmm (#65)
晶系
orthorhombic
体积
249.05
ų
晶胞参数 a
13.0030
Å
晶胞参数 b
13.0030
Å
晶胞参数 c
4.3706
Å
α 角
90.00
°
β 角
90.00
°
γ 角
160.30
°

组成

元素组成（原子分数）
组成信息
化学式
Nd2In4Ge2Pt3
Nd
2.00 · 18.2%
In
4.00 · 36.4%
Ge
2.00 · 18.2%
Pt
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0282
eV/atom
形成能
-0.6927
eV/atom
校正后总能量
-55.7414
eV
原始总能量
-55.7414
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
4.7890
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D4_10_spg65

分解产物

NdGePt NdIn7Pt2 In2Pt Nd3(Ge3Pt2)2

计算时间

2024-11-07 10:43:59.006857

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: agm024454310).

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 agm024454310
data_agm024454310
_cell_length_a     13.00296
_cell_length_b     13.00296
_cell_length_c     4.37063
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.30427
_cell_volume       249.05207
_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 0.82338 0.17662 0.00000 1.00000
  Nd2 Nd 0.17662 0.82338 0.00000 1.00000
  In1 In 0.56527 0.43473 0.00000 1.00000
  In2 In 0.43473 0.56527 0.00000 1.00000
  In3 In 0.93386 0.06614 0.50000 1.00000
  In4 In 0.06614 0.93386 0.50000 1.00000
  Ge1 Ge 0.72636 0.27364 0.50000 1.00000
  Ge2 Ge 0.27364 0.72636 0.50000 1.00000
  Pt1 Pt 0.63197 0.36803 0.50000 1.00000
  Pt2 Pt 0.36803 0.63197 0.50000 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
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