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NdErGa2Pt5

Alexandria ALEX

Alex-ID: agm005169455 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NdErGa2Pt5
Alex-ID
agm005169455
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
166.57
ų
Cell a
4.2174
Å
Cell b
4.2174
Å
Cell c
9.3647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErGa2Pt5
Nd
1.00 · 11.1%
Er
1.00 · 11.1%
Ga
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
-0.8631
eV/atom
Corrected total energy
-53.6020
eV
Raw total energy
-53.6020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_202_spg123

Decomposition

NdGaPt2 ErGa2Pt3 ErPt3

Computed at

2023-01-21 00:08:35.640485

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: agm005169455).

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 agm005169455
data_agm005169455
_cell_length_a     4.21743
_cell_length_b     4.21743
_cell_length_c     9.36470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.56703
_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 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.12937 1.00000
  Ga2 Ga 0.50000 0.50000 0.87063 1.00000
  Pt1 Pt 0.00000 0.50000 0.26898 1.00000
  Pt2 Pt 0.50000 0.00000 0.26898 1.00000
  Pt3 Pt 0.00000 0.50000 0.73102 1.00000
  Pt4 Pt 0.50000 0.00000 0.73102 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
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