Navigation

HEAS Data Platform · Materials Science Database

Er2(HfPt)3

Alexandria ALEX

Alex-ID: agm009811202 · Space group: Cmcm (#63)

Basic Information

Formula
Er2(HfPt)3
Alex-ID
agm009811202
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
350.91
ų
Cell a
7.7026
Å
Cell b
7.7026
Å
Cell c
13.1182
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2(HfPt)3
Er
4.00 · 25.0%
Hf
6.00 · 37.5%
Pt
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1617
eV/atom
Formation energy
-0.7867
eV/atom
Corrected total energy
-127.0881
eV
Raw total energy
-127.0881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
11.1376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

ErHf3Pt2 ErPt

Computed at

2024-03-25 07:30:46.472714

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: agm009811202).

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 agm009811202
data_agm009811202
_cell_length_a     7.70261
_cell_length_b     7.70261
_cell_length_c     13.11818
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.20110
_cell_volume       350.90622
_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 0.23449 0.76551 0.88801 1.00000
  Er2 Er 0.76551 0.23449 0.38801 1.00000
  Er3 Er 0.23449 0.76551 0.61199 1.00000
  Er4 Er 0.76551 0.23449 0.11199 1.00000
  Hf1 Hf 0.04288 0.95712 0.37969 1.00000
  Hf2 Hf 0.95712 0.04288 0.87969 1.00000
  Hf3 Hf 0.04288 0.95712 0.12031 1.00000
  Hf4 Hf 0.95712 0.04288 0.62031 1.00000
  Hf5 Hf 0.41058 0.58942 0.25000 1.00000
  Hf6 Hf 0.58942 0.41058 0.75000 1.00000
  Pt1 Pt 0.40627 0.59373 0.46147 1.00000
  Pt2 Pt 0.59373 0.40627 0.96147 1.00000
  Pt3 Pt 0.40627 0.59373 0.03853 1.00000
  Pt4 Pt 0.59373 0.40627 0.53853 1.00000
  Pt5 Pt 0.61970 0.38030 0.25000 1.00000
  Pt6 Pt 0.38030 0.61970 0.75000 1.00000
Get direct link