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ErInCo

Alexandria ALEX

Alex-ID: agm002265088 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ErInCo
Alex-ID
agm002265088
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
120.16
ų
Cell a
4.4387
Å
Cell b
4.6034
Å
Cell c
6.2857
Å
α angle
90.00
°
β angle
110.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErInCo
In
2.00 · 33.3%
Co
2.00 · 33.3%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-0.2337
eV/atom
Corrected total energy
-30.3150
eV
Raw total energy
-30.3150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
5.4988
Total magnetisation
1.5127
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

Er3(In2Co)2 Er2InCo2 Er2Co17

Computed at

2018-12-24 08:22:21

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: agm002265088).

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 agm002265088
data_agm002265088
_cell_length_a     4.43869
_cell_length_b     4.60340
_cell_length_c     6.28572
_cell_angle_alpha  90.00000
_cell_angle_beta   110.68203
_cell_angle_gamma  90.00001
_cell_volume       120.15943
_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
  In1 In 0.61538 0.75000 0.23139 1.00000
  In2 In 0.38462 0.25000 0.76861 1.00000
  Co1 Co 0.24209 0.75000 0.48432 1.00000
  Co2 Co 0.75791 0.25000 0.51568 1.00000
  Er1 Er 0.88896 0.75000 0.77767 1.00000
  Er2 Er 0.11104 0.25000 0.22233 1.00000
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