Navigation

HEAS Data Platform · Materials Science Database

Er3Fe2Pt7

Alexandria ALEX

Alex-ID: agm024663987 · Space group: R-3m (#166)

Basic Information

Formula
Er3Fe2Pt7
Alex-ID
agm024663987
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
215.67
ų
Cell a
5.3862
Å
Cell b
5.3862
Å
Cell c
9.1304
Å
α angle
72.91
°
β angle
107.09
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Fe2Pt7
Er
3.00 · 25.0%
Fe
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.8093
eV/atom
Corrected total energy
-82.9416
eV
Raw total energy
-82.9416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.9176
Total magnetisation
6.1198
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Er3Pt5 ErPt3 Fe

Computed at

2025-05-16 03:43:49

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: agm024663987).

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 agm024663987
data_agm024663987
_cell_length_a     5.38619
_cell_length_b     5.38619
_cell_length_c     9.13041
_cell_angle_alpha  72.90696
_cell_angle_beta   107.09304
_cell_angle_gamma  120.05234
_cell_volume       215.67242
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.13768 0.86232 0.41354 1.00000
  Er3 Er 0.86232 0.13768 0.58646 1.00000
  Fe1 Fe 0.33213 0.66787 0.99905 1.00000
  Fe2 Fe 0.66787 0.33213 0.00095 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.07776 0.41901 0.24066 1.00000
  Pt3 Pt 0.58099 0.92224 0.24066 1.00000
  Pt4 Pt 0.58049 0.41951 0.23956 1.00000
  Pt5 Pt 0.92224 0.58099 0.75934 1.00000
  Pt6 Pt 0.41951 0.58049 0.76044 1.00000
  Pt7 Pt 0.41901 0.07776 0.75934 1.00000
Get direct link