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Mg3CrH6

Alexandria ALEX

Alex-ID: agm003580098 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Mg3CrH6
Alex-ID
agm003580098
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
167.61
ų
Cell a
4.8946
Å
Cell b
4.9238
Å
Cell c
6.9551
Å
α angle
90.00
°
β angle
89.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3CrH6
Mg
6.00 · 30.0%
Cr
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1171
eV/atom
Formation energy
-0.1332
eV/atom
Corrected total energy
-70.3560
eV
Raw total energy
-70.3560
eV

Electronic Structure

Indirect band gap
0.6997
eV
Direct band gap
0.8641
eV
DOS at Fermi level
-0.1681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_77_spg128

Decomposition

Cr MgH2

Computed at

2022-03-29 08:20:25.069324

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: agm003580098).

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 agm003580098
data_agm003580098
_cell_length_a     4.89455
_cell_length_b     4.92375
_cell_length_c     6.95514
_cell_angle_alpha  89.99996
_cell_angle_beta   89.55642
_cell_angle_gamma  90.00001
_cell_volume       167.61095
_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 0.49799 0.98138 0.75145 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50201 0.01862 0.24855 1.00000
  Mg4 Mg 0.99799 0.51862 0.25145 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
  Mg6 Mg 0.00201 0.48138 0.74855 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.69354 0.16049 0.97653 1.00000
  H2 H 0.65886 0.19474 0.53131 1.00000
  H3 H 0.58107 0.45505 0.26421 1.00000
  H4 H 0.41893 0.54495 0.73579 1.00000
  H5 H 0.34114 0.80526 0.46869 1.00000
  H6 H 0.30646 0.83951 0.02347 1.00000
  H7 H 0.19354 0.33952 0.47653 1.00000
  H8 H 0.15886 0.30526 0.03131 1.00000
  H9 H 0.08107 0.04494 0.76420 1.00000
  H10 H 0.91893 0.95506 0.23580 1.00000
  H11 H 0.84114 0.69474 0.96869 1.00000
  H12 H 0.80646 0.66048 0.52347 1.00000
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