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ErCo3Mo2

Alexandria ALEX

Alex-ID: agm072099415 · Space group: P6/mmm (#191)

Basic Information

Formula
ErCo3Mo2
Alex-ID
agm072099415
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
91.79
ų
Cell a
5.1290
Å
Cell b
5.1290
Å
Cell c
4.0291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCo3Mo2
Er
1.00 · 16.7%
Co
3.00 · 50.0%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2062
eV/atom
Formation energy
0.0741
eV/atom
Corrected total energy
-47.1516
eV
Raw total energy
-47.1516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0596
eV
DOS at Fermi level
5.7951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4895_spg12

Decomposition

ErCo3 Mo

Computed at

2025-04-13 18:50:25

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: agm072099415).

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 agm072099415
data_agm072099415
_cell_length_a     5.12898
_cell_length_b     5.12898
_cell_length_c     4.02915
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00637
_cell_volume       91.78618
_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 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.66664 0.33336 0.50000 1.00000
  Mo2 Mo 0.33336 0.66664 0.50000 1.00000
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