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HoEr3Pt2

Alexandria ALEX

Alex-ID: agm005605348 · Space group: Pmc2_1 (#26)

Basic Information

Formula
HoEr3Pt2
Alex-ID
agm005605348
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
293.75
ų
Cell a
4.7420
Å
Cell b
7.0986
Å
Cell c
8.7266
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr3Pt2
Ho
2.00 · 16.7%
Er
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9683
eV/atom
Corrected total energy
-72.5056
eV
Raw total energy
-72.5056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
11.7881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

HoErPt Er2Pt

Computed at

2023-08-18 08:00:34.531828

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: agm005605348).

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 agm005605348
data_agm005605348
_cell_length_a     4.74200
_cell_length_b     7.09863
_cell_length_c     8.72664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.75354
_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
  Ho1 Ho 0.50000 0.50991 0.58241 1.00000
  Ho2 Ho 0.50000 0.00991 0.41759 1.00000
  Er1 Er 0.00000 0.49011 0.91764 1.00000
  Er2 Er 0.00000 0.99011 0.08236 1.00000
  Er3 Er 0.50000 0.64398 0.16966 1.00000
  Er4 Er 0.50000 0.14398 0.83034 1.00000
  Er5 Er 0.00000 0.35609 0.32958 1.00000
  Er6 Er 0.00000 0.85609 0.67042 1.00000
  Pt1 Pt 0.50000 0.74166 0.84429 1.00000
  Pt2 Pt 0.50000 0.24166 0.15571 1.00000
  Pt3 Pt 0.00000 0.25825 0.65657 1.00000
  Pt4 Pt 0.00000 0.75825 0.34343 1.00000
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