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Er6Al2Co

Alexandria ALEX

Alex-ID: agm003491925 · Space group: P2_1/c (#14)

Basic Information

Formula
Er6Al2Co
Alex-ID
agm003491925
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
476.25
ų
Cell a
6.7474
Å
Cell b
7.0041
Å
Cell c
10.0773
Å
α angle
90.00
°
β angle
90.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Al2Co
Er
12.00 · 66.7%
Al
4.00 · 22.2%
Co
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
-0.1518
eV/atom
Corrected total energy
-86.7168
eV
Raw total energy
-86.7168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Er2Al Er4AlCo

Computed at

2022-02-23 10:29:29.603247

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: agm003491925).

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 agm003491925
data_agm003491925
_cell_length_a     6.74738
_cell_length_b     7.00412
_cell_length_c     10.07731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.15153
_cell_angle_gamma  90.00000
_cell_volume       476.24697
_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 0.93050 0.99965 0.24930 1.00000
  Er2 Er 0.80318 0.69292 0.53212 1.00000
  Er3 Er 0.80958 0.69892 0.97141 1.00000
  Er4 Er 0.69042 0.19892 0.52859 1.00000
  Er5 Er 0.69682 0.19292 0.96788 1.00000
  Er6 Er 0.56950 0.49965 0.25070 1.00000
  Er7 Er 0.06950 0.00035 0.75070 1.00000
  Er8 Er 0.19682 0.30708 0.46788 1.00000
  Er9 Er 0.19042 0.30108 0.02859 1.00000
  Er10 Er 0.30958 0.80108 0.47141 1.00000
  Er11 Er 0.30318 0.80708 0.03212 1.00000
  Er12 Er 0.43050 0.50035 0.74930 1.00000
  Al1 Al 0.96895 0.43603 0.74980 1.00000
  Al2 Al 0.53105 0.93603 0.75020 1.00000
  Al3 Al 0.46895 0.06397 0.24980 1.00000
  Al4 Al 0.03105 0.56397 0.25020 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
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