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Mg2TiCrH8

Alexandria ALEX

Alex-ID: agm007252860 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mg2TiCrH8
Alex-ID
agm007252860
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.96
ų
Cell a
4.5436
Å
Cell b
4.5436
Å
Cell c
5.1934
Å
α angle
89.38
°
β angle
89.38
°
γ angle
62.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TiCrH8
Mg
2.00 · 16.7%
Ti
1.00 · 8.3%
Cr
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
-0.1653
eV/atom
Corrected total energy
-48.6090
eV
Raw total energy
-48.6090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
1.5865
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

ABC2D8_24_spg164

Decomposition

Mg2CrH8 MgH2 TiH2 Cr

Computed at

2024-02-10 17:43:46

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: agm007252860).

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 agm007252860
data_agm007252860
_cell_length_a     4.54364
_cell_length_b     4.54364
_cell_length_c     5.19343
_cell_angle_alpha  89.38445
_cell_angle_beta   89.38445
_cell_angle_gamma  62.34402
_cell_volume       94.95982
_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 0.67029 0.67029 0.34670 1.00000
  Mg2 Mg 0.32971 0.32971 0.65330 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  H1 H 0.32431 0.81557 0.70582 1.00000
  H2 H 0.82280 0.82280 0.68447 1.00000
  H3 H 0.81557 0.32431 0.70582 1.00000
  H4 H 0.67569 0.18443 0.29418 1.00000
  H5 H 0.17720 0.17720 0.31553 1.00000
  H6 H 0.18443 0.67569 0.29418 1.00000
  H7 H 0.74167 0.74167 0.00258 1.00000
  H8 H 0.25833 0.25833 0.99742 1.00000
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