Navigation

HEAS Data Platform · Materials Science Database

Er3(GaCo)2

Alexandria ALEX

Alex-ID: agm010119151 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Er3(GaCo)2
Alex-ID
agm010119151
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
141.42
ų
Cell a
8.9627
Å
Cell b
8.9627
Å
Cell c
8.9627
Å
α angle
154.94
°
β angle
152.32
°
γ angle
37.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(GaCo)2
Er
3.00 · 42.9%
Ga
2.00 · 28.6%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.4452
eV/atom
Corrected total energy
-37.1109
eV
Raw total energy
-37.1109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
5.1881
Total magnetisation
0.8472
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

ErGa Er2GaCo2

Computed at

2024-05-09 13:10:46.903566

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: agm010119151).

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 agm010119151
data_agm010119151
_cell_length_a     8.96274
_cell_length_b     8.96274
_cell_length_c     8.96274
_cell_angle_alpha  154.94251
_cell_angle_beta   152.32342
_cell_angle_gamma  37.67719
_cell_volume       141.42262
_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 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.82144 0.32144 0.50000 1.00000
  Er3 Er 0.17856 0.67856 0.50000 1.00000
  Ga1 Ga 0.36307 0.86307 0.50000 1.00000
  Ga2 Ga 0.63693 0.13693 0.50000 1.00000
  Co1 Co 0.93463 0.93463 0.00000 1.00000
  Co2 Co 0.06537 0.06537 0.00000 1.00000
Get direct link