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Mg3(CrH4)2

Alexandria ALEX

Alex-ID: agm006385015 · Space group: C2/m (#12)

Basic Information

Formula
Mg3(CrH4)2
Alex-ID
agm006385015
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.41
ų
Cell a
5.4517
Å
Cell b
5.4517
Å
Cell c
7.7445
Å
α angle
60.03
°
β angle
60.03
°
γ angle
32.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(CrH4)2
Mg
3.00 · 23.1%
Cr
2.00 · 15.4%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1475
eV/atom
Formation energy
-0.0778
eV/atom
Corrected total energy
-50.9599
eV
Raw total energy
-50.9599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
2.5476
Total magnetisation
3.9731
μB

Additional Information

Prototype ID

A2B3C8_1045_spg12

Decomposition

Mg2CrH8 Cr MgH2

Computed at

2024-02-29 17:54:52.064803

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: agm006385015).

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 agm006385015
data_agm006385015
_cell_length_a     5.45173
_cell_length_b     5.45173
_cell_length_c     7.74448
_cell_angle_alpha  60.02554
_cell_angle_beta   60.02554
_cell_angle_gamma  32.78672
_cell_volume       106.40684
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.90523 0.90523 0.40655 1.00000
  Mg3 Mg 0.09477 0.09477 0.59345 1.00000
  Cr1 Cr 0.70024 0.70024 0.19680 1.00000
  Cr2 Cr 0.29976 0.29976 0.80320 1.00000
  H1 H 0.87861 0.87861 0.67715 1.00000
  H2 H 0.12139 0.12139 0.32285 1.00000
  H3 H 0.29018 0.29018 0.04909 1.00000
  H4 H 0.70982 0.70982 0.95091 1.00000
  H5 H 0.27960 0.27960 0.59469 1.00000
  H6 H 0.51529 0.51529 0.24707 1.00000
  H7 H 0.48471 0.48471 0.75293 1.00000
  H8 H 0.72040 0.72040 0.40531 1.00000
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