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Nd2Er3Pt4

Alexandria ALEX

Alex-ID: agm005678330 · Space group: P2_1/c (#14)

Basic Information

Formula
Nd2Er3Pt4
Alex-ID
agm005678330
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
428.07
ų
Cell a
7.7936
Å
Cell b
7.6145
Å
Cell c
7.6525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er3Pt4
Nd
4.00 · 22.2%
Er
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1488
eV/atom
Corrected total energy
-115.8491
eV
Raw total energy
-115.8491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Nd2Er3Pt4

Computed at

2023-06-27 12:20:39.876759

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678330).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005678330
data_agm005678330
_cell_length_a     7.79356
_cell_length_b     7.61446
_cell_length_c     7.65248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.50479
_cell_volume       428.06614
_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 0.58003 0.19605 0.32320 1.00000
  Nd2 Nd 0.91997 0.80395 0.82320 1.00000
  Nd3 Nd 0.41997 0.80395 0.67680 1.00000
  Nd4 Nd 0.08003 0.19605 0.17680 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.74817 0.24547 0.83654 1.00000
  Er4 Er 0.75183 0.75453 0.33654 1.00000
  Er5 Er 0.25183 0.75453 0.16346 1.00000
  Er6 Er 0.24817 0.24547 0.66346 1.00000
  Pt1 Pt 0.86203 0.09103 0.53943 1.00000
  Pt2 Pt 0.63797 0.90897 0.03943 1.00000
  Pt3 Pt 0.13797 0.90897 0.46057 1.00000
  Pt4 Pt 0.36203 0.09103 0.96057 1.00000
  Pt5 Pt 0.87121 0.49836 0.13467 1.00000
  Pt6 Pt 0.62879 0.50164 0.63467 1.00000
  Pt7 Pt 0.12879 0.50164 0.86533 1.00000
  Pt8 Pt 0.37121 0.49836 0.36533 1.00000
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