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ErCoH3

Alexandria ALEX

Alex-ID: agm002279409 · Space group: Cmcm (#63)

Basic Information

Formula
ErCoH3
Alex-ID
agm002279409
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
88.42
ų
Cell a
3.6255
Å
Cell b
4.4681
Å
Cell c
5.7521
Å
α angle
90.00
°
β angle
108.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCoH3
H
6.00 · 60.0%
Co
2.00 · 20.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.5641
eV/atom
Corrected total energy
-48.4530
eV
Raw total energy
-48.4529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
1.5953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2916_spg63

Decomposition

ErH3 Co

Computed at

2023-03-25 22:02:10.195896

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: agm002279409).

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 agm002279409
data_agm002279409
_cell_length_a     3.62548
_cell_length_b     4.46808
_cell_length_c     5.75209
_cell_angle_alpha  90.00000
_cell_angle_beta   108.38089
_cell_angle_gamma  90.00000
_cell_volume       88.42394
_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
  H1 H 0.68379 0.00609 0.36752 1.00000
  H2 H 0.31621 0.99391 0.63248 1.00000
  H3 H 0.31621 0.50609 0.63248 1.00000
  H4 H 0.68379 0.49391 0.36752 1.00000
  H5 H 0.07799 0.25000 0.15604 1.00000
  H6 H 0.92201 0.75000 0.84396 1.00000
  Co1 Co 0.58065 0.25000 0.16130 1.00000
  Co2 Co 0.41935 0.75000 0.83870 1.00000
  Er1 Er 0.87075 0.25000 0.74147 1.00000
  Er2 Er 0.12925 0.75000 0.25853 1.00000
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