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Er4GaCo3

Alexandria ALEX

Alex-ID: agm006106587 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Er4GaCo3
Alex-ID
agm006106587
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
163.38
ų
Cell a
3.9390
Å
Cell b
4.0742
Å
Cell c
10.1806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4GaCo3
Co
3.00 · 37.5%
Ga
1.00 · 12.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.3082
eV/atom
Corrected total energy
-45.1175
eV
Raw total energy
-45.1175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
7.2699
Total magnetisation
1.0090
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Er3GaCo3 Er12GaCo5 Er6GaCo2

Computed at

2023-09-22 20:13:59.001556

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: agm006106587).

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 agm006106587
data_agm006106587
_cell_length_a     3.93899
_cell_length_b     4.07417
_cell_length_c     10.18061
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.37946
_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
  Co1 Co 0.00000 0.50000 0.55537 1.00000
  Co2 Co 0.00000 0.00000 0.45000 1.00000
  Co3 Co 0.50000 0.00000 0.93029 1.00000
  Ga1 Ga 0.50000 0.50000 0.06470 1.00000
  Er1 Er 0.50000 0.50000 0.36582 1.00000
  Er2 Er 0.00000 0.50000 0.84845 1.00000
  Er3 Er 0.00000 0.00000 0.14164 1.00000
  Er4 Er 0.50000 0.00000 0.64372 1.00000
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