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Er2Be12Fe5

Alexandria ALEX

Alex-ID: agm005680865 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er2Be12Fe5
Alex-ID
agm005680865
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
206.94
ų
Cell a
5.9564
Å
Cell b
5.9564
Å
Cell c
5.9564
Å
α angle
82.99
°
β angle
82.99
°
γ angle
82.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Be12Fe5
Er
2.00 · 10.5%
Be
12.00 · 63.2%
Fe
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.1737
eV/atom
Corrected total energy
-99.4539
eV
Raw total energy
-99.4539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
11.1620
Total magnetisation
5.5598
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

ErBe13 Be2Fe Er

Computed at

2023-06-23 01:42:11.471469

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: agm005680865).

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 agm005680865
data_agm005680865
_cell_length_a     5.95637
_cell_length_b     5.95637
_cell_length_c     5.95637
_cell_angle_alpha  82.98730
_cell_angle_beta   82.98731
_cell_angle_gamma  82.98731
_cell_volume       206.93589
_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 0.66161 0.66161 0.66161 1.00000
  Er2 Er 0.33839 0.33839 0.33839 1.00000
  Be1 Be 0.27779 0.72221 0.00000 1.00000
  Be2 Be 0.72221 0.00000 0.27779 1.00000
  Be3 Be 1.00000 0.27779 0.72221 1.00000
  Be4 Be 0.72221 0.27779 1.00000 1.00000
  Be5 Be 0.27779 1.00000 0.72221 1.00000
  Be6 Be 0.00000 0.72221 0.27779 1.00000
  Be7 Be 0.33819 0.33819 0.85258 1.00000
  Be8 Be 0.33819 0.85258 0.33819 1.00000
  Be9 Be 0.85258 0.33819 0.33819 1.00000
  Be10 Be 0.66181 0.14742 0.66181 1.00000
  Be11 Be 0.66181 0.66181 0.14742 1.00000
  Be12 Be 0.14742 0.66181 0.66181 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.90320 0.90320 0.90320 1.00000
  Fe5 Fe 0.09680 0.09680 0.09680 1.00000
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