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MgCo3(H3Ir)4

Alexandria ALEX

Alex-ID: agm006716639 · Space group: P1 (#1)

Basic Information

Formula
MgCo3(H3Ir)4
Alex-ID
agm006716639
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
161.07
ų
Cell a
4.9028
Å
Cell b
5.2827
Å
Cell c
6.4619
Å
α angle
101.35
°
β angle
95.25
°
γ angle
98.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCo3(H3Ir)4
Mg
1.00 · 5.0%
Co
3.00 · 15.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
0.0413
eV/atom
Corrected total energy
-96.4606
eV
Raw total energy
-96.4606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
9.2919
Total magnetisation
3.6919
μB

Additional Information

Prototype ID

AB3C4D12_299_spg1

Decomposition

CoH Mg3(H6Ir)2 Ir H2

Computed at

2024-02-23 12:41:35

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: agm006716639).

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 agm006716639
data_agm006716639
_cell_length_a     4.90276
_cell_length_b     5.28275
_cell_length_c     6.46186
_cell_angle_alpha  101.35185
_cell_angle_beta   95.24851
_cell_angle_gamma  98.40914
_cell_volume       161.07152
_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
  Mg1 Mg 0.99389 0.90951 0.85338 1.00000
  Co1 Co 0.67365 0.35610 0.16906 1.00000
  Co2 Co 0.34347 0.04354 0.52063 1.00000
  Co3 Co 0.08938 0.68536 0.20939 1.00000
  H1 H 0.38311 0.15064 0.77909 1.00000
  H2 H 0.95202 0.41336 0.99987 1.00000
  H3 H 0.00207 0.96599 0.41394 1.00000
  H4 H 0.65502 0.05061 0.01120 1.00000
  H5 H 0.31042 0.98088 0.23047 1.00000
  H6 H 0.31805 0.29903 0.08591 1.00000
  H7 H 0.07613 0.43292 0.35025 1.00000
  H8 H 0.59027 0.59768 0.96762 1.00000
  H9 H 0.74344 0.53857 0.65499 1.00000
  H10 H 0.67585 0.07096 0.65006 1.00000
  H11 H 0.69234 0.64729 0.36647 1.00000
  H12 H 0.33448 0.79526 0.64711 1.00000
  Ir1 Ir 0.87976 0.25903 0.52631 1.00000
  Ir2 Ir 0.24810 0.42435 0.87327 1.00000
  Ir3 Ir 0.62020 0.85913 0.19069 1.00000
  Ir4 Ir 0.41834 0.51980 0.50027 1.00000
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