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YFe2CoH8

Alexandria ALEX

Alex-ID: agm007456392 · Space group: C2 (#5)

Basic Information

Formula
YFe2CoH8
Alex-ID
agm007456392
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
83.96
ų
Cell a
4.2743
Å
Cell b
4.2743
Å
Cell c
5.8572
Å
α angle
67.35
°
β angle
67.35
°
γ angle
61.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFe2CoH8
Y
1.00 · 8.3%
Fe
2.00 · 16.7%
Co
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
-0.1903
eV/atom
Corrected total energy
-58.7131
eV
Raw total energy
-58.7131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1217
eV
DOS at Fermi level
4.1588
Total magnetisation
0.1976
μB

Additional Information

Prototype ID

ABC2D8_985_spg12

Decomposition

YCoH6 FeH

Computed at

2024-03-26 08:12:59.998579

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: agm007456392).

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 agm007456392
data_agm007456392
_cell_length_a     4.27427
_cell_length_b     4.27427
_cell_length_c     5.85717
_cell_angle_alpha  67.34586
_cell_angle_beta   67.34586
_cell_angle_gamma  61.34996
_cell_volume       83.96275
_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
  Y1 Y 0.51816 0.48184 0.50000 1.00000
  Fe1 Fe 0.34845 0.26888 0.11583 1.00000
  Fe2 Fe 0.73112 0.65155 0.88417 1.00000
  Co1 Co 0.03997 0.96003 0.00000 1.00000
  H1 H 0.90005 0.82437 0.60434 1.00000
  H2 H 0.66067 0.84595 0.11081 1.00000
  H3 H 0.17563 0.09995 0.39566 1.00000
  H4 H 0.15405 0.33933 0.88919 1.00000
  H5 H 0.12093 0.60458 0.25107 1.00000
  H6 H 0.74969 0.29681 0.82554 1.00000
  H7 H 0.70319 0.25031 0.17446 1.00000
  H8 H 0.39542 0.87907 0.74893 1.00000
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