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Er5CdPt4

Alexandria ALEX

Alex-ID: agm006111550 · Space group: P4/mmm (#123)

Basic Information

Formula
Er5CdPt4
Alex-ID
agm006111550
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
217.97
ų
Cell a
3.4854
Å
Cell b
3.4854
Å
Cell c
17.9434
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5CdPt4
Er
5.00 · 50.0%
Cd
1.00 · 10.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-1.0600
eV/atom
Corrected total energy
-58.6902
eV
Raw total energy
-58.6902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_276_spg123

Decomposition

Er9Cd5Pt4 ErPt

Computed at

2023-10-10 19:54:46

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: agm006111550).

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 agm006111550
data_agm006111550
_cell_length_a     3.48538
_cell_length_b     3.48538
_cell_length_c     17.94344
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.97490
_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
  Er1 Er 0.50000 0.50000 0.11940 1.00000
  Er2 Er 0.50000 0.50000 0.30892 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.50000 0.50000 0.69108 1.00000
  Er5 Er 0.50000 0.50000 0.88060 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.20791 1.00000
  Pt2 Pt 0.00000 0.00000 0.40305 1.00000
  Pt3 Pt 0.00000 0.00000 0.59695 1.00000
  Pt4 Pt 0.00000 0.00000 0.79209 1.00000
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