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MgV(CrH4)2

Alexandria ALEX

Alex-ID: agm007463445 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MgV(CrH4)2
Alex-ID
agm007463445
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
78.02
ų
Cell a
5.2631
Å
Cell b
5.2631
Å
Cell c
4.5797
Å
α angle
67.90
°
β angle
67.90
°
γ angle
42.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgV(CrH4)2
Mg
1.00 · 8.3%
V
1.00 · 8.3%
Cr
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2108
eV/atom
Formation energy
0.0034
eV/atom
Corrected total energy
-55.8372
eV
Raw total energy
-55.8372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
3.5840
Total magnetisation
4.8713
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

VCrH4 Mg2CrH8 VH2 CrH

Computed at

2024-02-08 17:38:19

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: agm007463445).

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 agm007463445
data_agm007463445
_cell_length_a     5.26309
_cell_length_b     5.26309
_cell_length_c     4.57971
_cell_angle_alpha  67.89985
_cell_angle_beta   67.89985
_cell_angle_gamma  42.22777
_cell_volume       78.01779
_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 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.75172 0.75172 0.25453 1.00000
  Cr2 Cr 0.24828 0.24828 0.74547 1.00000
  H1 H 0.06905 0.06905 0.82834 1.00000
  H2 H 0.28977 0.28977 0.33323 1.00000
  H3 H 0.93095 0.93095 0.17166 1.00000
  H4 H 0.71023 0.71023 0.66677 1.00000
  H5 H 0.88202 0.39401 0.11081 1.00000
  H6 H 0.11798 0.60599 0.88919 1.00000
  H7 H 0.39401 0.88202 0.11081 1.00000
  H8 H 0.60599 0.11798 0.88919 1.00000
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