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AcErCo

Alexandria ALEX

Alex-ID: agm005678446 · Space group: R-3m (#166)

Basic Information

Formula
AcErCo
Alex-ID
agm005678446
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.55
ų
Cell a
4.1580
Å
Cell b
4.1556
Å
Cell c
12.1754
Å
α angle
80.12
°
β angle
90.01
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcErCo
Ac
2.00 · 33.3%
Er
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-0.0661
eV/atom
Corrected total energy
-31.9870
eV
Raw total energy
-31.9870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
4.9048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2960_spg1

Decomposition

ErCo Ac

Computed at

2023-06-19 08:46:50.124536

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: agm005678446).

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 agm005678446
data_agm005678446
_cell_length_a     4.15802
_cell_length_b     4.15561
_cell_length_c     12.17536
_cell_angle_alpha  80.12402
_cell_angle_beta   90.01340
_cell_angle_gamma  59.98213
_cell_volume       178.54672
_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
  Ac1 Ac 0.74153 0.38760 0.37578 1.00000
  Ac2 Ac 0.97106 0.92988 0.05746 1.00000
  Er1 Er 0.15382 0.56347 0.61014 1.00000
  Er2 Er 0.55879 0.75402 0.82309 1.00000
  Co1 Co 0.45317 0.96447 0.50893 1.00000
  Co2 Co 0.25944 0.35301 0.92430 1.00000
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