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Gd2Cu7Pt3

Alexandria ALEX

Alex-ID: agm083404580 · Space group: Pmmm (#47)

Basic Information

Formula
Gd2Cu7Pt3
Alex-ID
agm083404580
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
193.50
ų
Cell a
4.2435
Å
Cell b
5.0163
Å
Cell c
9.0900
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2Cu7Pt3
Gd
2.00 · 16.7%
Cu
7.00 · 58.3%
Pt
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.4431
eV/atom
Corrected total energy
-80.8631
eV
Raw total energy
-80.8631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
4.9222
Total magnetisation
14.3331
μB

Additional Information

Prototype ID

A2B3C7_551_spg47

Decomposition

Gd3Pt5 Cu GdPt

Computed at

2025-02-23 06:30:55

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: agm083404580).

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 agm083404580
data_agm083404580
_cell_length_a     4.24348
_cell_length_b     5.01633
_cell_length_c     9.08996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.49548
_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
  Gd1 Gd 0.00000 0.50000 0.50000 1.00000
  Gd2 Gd 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.74533 0.25252 1.00000
  Cu2 Cu 0.50000 0.25467 0.74748 1.00000
  Cu3 Cu 0.50000 0.25467 0.25252 1.00000
  Cu4 Cu 0.50000 0.74533 0.74748 1.00000
  Cu5 Cu 0.00000 0.50000 0.17343 1.00000
  Cu6 Cu 0.00000 0.50000 0.82657 1.00000
  Cu7 Cu 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.32683 1.00000
  Pt2 Pt 0.00000 0.00000 0.67317 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
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