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YCo(H4Ir)2

Alexandria ALEX

Alex-ID: agm007251124 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
YCo(H4Ir)2
Alex-ID
agm007251124
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
97.32
ų
Cell a
4.3226
Å
Cell b
4.4520
Å
Cell c
5.8509
Å
α angle
90.30
°
β angle
91.08
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCo(H4Ir)2
Y
1.00 · 8.3%
Co
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-0.2168
eV/atom
Corrected total energy
-59.8285
eV
Raw total energy
-59.8285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
2.6464
Total magnetisation
0.4354
μB

Additional Information

Prototype ID

ABC2D8_183_spg164

Decomposition

CoH YH6Ir Ir H2

Computed at

2024-07-09 21:02:21.903602

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: agm007251124).

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 agm007251124
data_agm007251124
_cell_length_a     4.32262
_cell_length_b     4.45199
_cell_length_c     5.85093
_cell_angle_alpha  90.30483
_cell_angle_beta   91.07805
_cell_angle_gamma  120.16566
_cell_volume       97.31706
_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 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.70592 0.04931 0.16536 1.00000
  H2 H 0.34038 0.27420 0.17655 1.00000
  H3 H 0.90616 0.64577 0.16882 1.00000
  H4 H 0.29408 0.95069 0.83464 1.00000
  H5 H 0.65962 0.72580 0.82345 1.00000
  H6 H 0.09384 0.35423 0.83118 1.00000
  H7 H 0.66518 0.33012 0.55280 1.00000
  H8 H 0.33482 0.66988 0.44720 1.00000
  Ir1 Ir 0.69127 0.34914 0.83075 1.00000
  Ir2 Ir 0.30873 0.65086 0.16925 1.00000
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