Navigation

HEAS Data Platform · Materials Science Database

Er3Fe8Mo

Alexandria ALEX

Alex-ID: agm005990142 · Space group: R3m (#160)

Basic Information

Formula
Er3Fe8Mo
Alex-ID
agm005990142
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
177.43
ų
Cell a
5.0015
Å
Cell b
5.0015
Å
Cell c
8.6846
Å
α angle
73.26
°
β angle
73.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Fe8Mo
Er
3.00 · 25.0%
Fe
8.00 · 66.7%
Mo
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.0474
eV/atom
Corrected total energy
-92.7901
eV
Raw total energy
-92.7901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
6.9282
Total magnetisation
12.7184
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

ErFe3 ErFe2 Mo

Computed at

2023-09-08 01:08:34.889256

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: agm005990142).

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 agm005990142
data_agm005990142
_cell_length_a     5.00146
_cell_length_b     5.00146
_cell_length_c     8.68458
_cell_angle_alpha  73.26469
_cell_angle_beta   73.26469
_cell_angle_gamma  60.00000
_cell_volume       177.43220
_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 0.37510 0.37510 0.87470 1.00000
  Er2 Er 0.99783 0.99783 0.00652 1.00000
  Er3 Er 0.50152 0.50152 0.49544 1.00000
  Fe1 Fe 0.93330 0.43540 0.19589 1.00000
  Fe2 Fe 0.44340 0.93894 0.67872 1.00000
  Fe3 Fe 0.43540 0.43540 0.19589 1.00000
  Fe4 Fe 0.93894 0.93894 0.67872 1.00000
  Fe5 Fe 0.18793 0.18793 0.43620 1.00000
  Fe6 Fe 0.68769 0.68769 0.93693 1.00000
  Fe7 Fe 0.43540 0.93330 0.19589 1.00000
  Fe8 Fe 0.93894 0.44340 0.67872 1.00000
  Mo1 Mo 0.87454 0.87454 0.37639 1.00000
Get direct link