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MgCo3(H3Pt)4

Alexandria ALEX

Alex-ID: agm006716730 · Space group: R32 (#155)

Basic Information

Formula
MgCo3(H3Pt)4
Alex-ID
agm006716730
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
159.01
ų
Cell a
5.4476
Å
Cell b
5.4476
Å
Cell c
5.4476
Å
α angle
95.79
°
β angle
95.79
°
γ angle
95.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCo3(H3Pt)4
Mg
1.00 · 5.0%
Co
3.00 · 15.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1768
eV/atom
Formation energy
0.0123
eV/atom
Corrected total energy
-85.9482
eV
Raw total energy
-85.9482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0562
eV
DOS at Fermi level
11.4652
Total magnetisation
0.4682
μB

Additional Information

Prototype ID

AB3C4D12_5_spg155

Decomposition

Co3Pt MgH6Pt H3Pt

Computed at

2024-02-23 11:49:05

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: agm006716730).

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 agm006716730
data_agm006716730
_cell_length_a     5.44758
_cell_length_b     5.44758
_cell_length_c     5.44758
_cell_angle_alpha  95.78762
_cell_angle_beta   95.78762
_cell_angle_gamma  95.78762
_cell_volume       159.00994
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.60815 0.39185 0.00000 1.00000
  Co2 Co 0.39185 0.00000 0.60815 1.00000
  Co3 Co 0.00000 0.60815 0.39185 1.00000
  H1 H 0.50000 0.28600 0.71400 1.00000
  H2 H 0.92335 0.50000 0.07665 1.00000
  H3 H 0.07665 0.92335 0.50000 1.00000
  H4 H 0.50000 0.07665 0.92335 1.00000
  H5 H 0.39053 0.09167 0.32995 1.00000
  H6 H 0.32995 0.39053 0.09167 1.00000
  H7 H 0.09167 0.32995 0.39053 1.00000
  H8 H 0.60947 0.67005 0.90833 1.00000
  H9 H 0.90833 0.60947 0.67005 1.00000
  H10 H 0.67005 0.90833 0.60947 1.00000
  H11 H 0.71400 0.50000 0.28600 1.00000
  H12 H 0.28600 0.71400 0.50000 1.00000
  Pt1 Pt 0.86602 0.13398 0.50000 1.00000
  Pt2 Pt 0.13398 0.50000 0.86602 1.00000
  Pt3 Pt 0.50000 0.86602 0.13398 1.00000
  Pt4 Pt 0.50000 0.50000 0.50000 1.00000
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