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Mg7CrH16

Alexandria ALEX

Alex-ID: agm006567487 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Mg7CrH16
Alex-ID
agm006567487
Elements
3
Sites
24
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
192.71
ų
Cell a
6.4835
Å
Cell b
6.4835
Å
Cell c
6.4835
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg7CrH16
Mg
7.00 · 29.2%
Cr
1.00 · 4.2%
H
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.1707
eV/atom
Corrected total energy
-76.7182
eV
Raw total energy
-76.7182
eV

Electronic Structure

Indirect band gap
0.8297
eV
Direct band gap
0.8297
eV
DOS at Fermi level
-0.1672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C16_0_spg225

Decomposition

Mg2CrH8 Cr MgH2

Computed at

2024-02-26 10:36:59

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: agm006567487).

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 agm006567487
data_agm006567487
_cell_length_a     6.48349
_cell_length_b     6.48349
_cell_length_c     6.48349
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       192.71318
_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 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Mg4 Mg 0.50000 0.00000 0.50000 1.00000
  Mg5 Mg 0.50000 0.00000 0.00000 1.00000
  Mg6 Mg 0.00000 0.00000 0.50000 1.00000
  Mg7 Mg 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.88700 0.33901 0.88700 1.00000
  H2 H 0.33901 0.88700 0.88700 1.00000
  H3 H 0.88700 0.88700 0.33901 1.00000
  H4 H 0.88700 0.88700 0.88700 1.00000
  H5 H 0.11300 0.66099 0.11300 1.00000
  H6 H 0.66099 0.11300 0.11300 1.00000
  H7 H 0.11300 0.11300 0.66099 1.00000
  H8 H 0.11300 0.11300 0.11300 1.00000
  H9 H 0.62886 0.11343 0.62886 1.00000
  H10 H 0.11343 0.62886 0.62886 1.00000
  H11 H 0.62886 0.62886 0.11343 1.00000
  H12 H 0.62886 0.62886 0.62886 1.00000
  H13 H 0.37114 0.88657 0.37114 1.00000
  H14 H 0.88657 0.37114 0.37114 1.00000
  H15 H 0.37114 0.37114 0.88657 1.00000
  H16 H 0.37114 0.37114 0.37114 1.00000
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