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ErBeCoSi2

Alexandria ALEX

Alex-ID: agm005019350 · Space group: I-4m2 (#119)

Basic Information

Formula
ErBeCoSi2
Alex-ID
agm005019350
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
71.72
ų
Cell a
3.8217
Å
Cell b
3.8217
Å
Cell c
5.6050
Å
α angle
109.93
°
β angle
109.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErBeCoSi2
Er
1.00 · 20.0%
Be
1.00 · 20.0%
Co
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-0.6329
eV/atom
Corrected total energy
-29.4233
eV
Raw total energy
-29.4233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2996
eV
DOS at Fermi level
3.6730
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

ErBeSi ErBe13 Er2Co3Si5 Er3(BeSi2)2

Computed at

2022-07-03 22:58:50.183044

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: agm005019350).

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 agm005019350
data_agm005019350
_cell_length_a     3.82167
_cell_length_b     3.82167
_cell_length_c     5.60497
_cell_angle_alpha  109.93284
_cell_angle_beta   109.93284
_cell_angle_gamma  90.00000
_cell_volume       71.71892
_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
  Be1 Be 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.62317 0.62317 0.24634 1.00000
  Si2 Si 0.37683 0.37683 0.75366 1.00000
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