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MgCrH3

Alexandria ALEX

Alex-ID: agm007409732 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
MgCrH3
Alex-ID
agm007409732
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
77.79
ų
Cell a
5.1490
Å
Cell b
5.1490
Å
Cell c
5.1490
Å
α angle
51.75
°
β angle
51.75
°
γ angle
51.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCrH3
Mg
2.00 · 20.0%
Cr
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.1556
eV/atom
Corrected total energy
-43.4302
eV
Raw total energy
-43.4302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1324
Total magnetisation
1.7490
μB

Additional Information

Prototype ID

ABC3_3_spg155

Decomposition

Mg2CrH8 Cr MgH2

Computed at

2024-02-09 10:49:46

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: agm007409732).

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 agm007409732
data_agm007409732
_cell_length_a     5.14904
_cell_length_b     5.14904
_cell_length_c     5.14904
_cell_angle_alpha  51.74998
_cell_angle_beta   51.74998
_cell_angle_gamma  51.74998
_cell_volume       77.79392
_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 0.10552 0.10552 0.10552 1.00000
  Mg2 Mg 0.89448 0.89448 0.89448 1.00000
  Cr1 Cr 0.67834 0.67834 0.67834 1.00000
  Cr2 Cr 0.32166 0.32166 0.32166 1.00000
  H1 H 0.41497 0.90123 0.41497 1.00000
  H2 H 0.90123 0.41497 0.41497 1.00000
  H3 H 0.41497 0.41497 0.90123 1.00000
  H4 H 0.58503 0.09877 0.58503 1.00000
  H5 H 0.09877 0.58503 0.58503 1.00000
  H6 H 0.58503 0.58503 0.09877 1.00000
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