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ErCr3Re2

Alexandria ALEX

Alex-ID: agm071662006 · Space group: P6/mmm (#191)

Basic Information

Formula
ErCr3Re2
Alex-ID
agm071662006
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
94.96
ų
Cell a
5.0840
Å
Cell b
5.0840
Å
Cell c
4.2424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCr3Re2
Er
1.00 · 16.7%
Cr
3.00 · 50.0%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2604
eV/atom
Formation energy
0.1250
eV/atom
Corrected total energy
-57.5791
eV
Raw total energy
-57.5791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1115
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Cr ErRe2

Computed at

2024-09-13 13:14:57.327793

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: agm071662006).

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 agm071662006
data_agm071662006
_cell_length_a     5.08400
_cell_length_b     5.08400
_cell_length_c     4.24241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       94.96279
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.66667 0.33333 0.00000 1.00000
  Re2 Re 0.33333 0.66667 0.00000 1.00000
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