Navigation

HEAS Data Platform · Materials Science Database

Mg2Ti2H

Alexandria ALEX

Alex-ID: agm073027848 · Space group: Pmm2 (#25)

Basic Information

Formula
Mg2Ti2H
Alex-ID
agm073027848
Elements
3
Sites
10
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
160.45
ų
Cell a
4.7904
Å
Cell b
4.8234
Å
Cell c
6.9440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ti2H
Mg
4.00 · 40.0%
Ti
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-0.0423
eV/atom
Corrected total energy
-44.8608
eV
Raw total energy
-44.8608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.5350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5867_spg25

Decomposition

TiH2 Mg Ti

Computed at

2024-10-29 01:33:42

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: agm073027848).

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 agm073027848
data_agm073027848
_cell_length_a     4.79037
_cell_length_b     4.82341
_cell_length_c     6.94397
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.44701
_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 0.62604 0.24563 1.00000
  Mg2 Mg 0.00000 0.62604 0.75437 1.00000
  Mg3 Mg 0.00000 0.11902 0.50000 1.00000
  Mg4 Mg 0.50000 0.58859 0.50000 1.00000
  Ti1 Ti 0.50000 0.08916 0.21370 1.00000
  Ti2 Ti 0.50000 0.08916 0.78630 1.00000
  Ti3 Ti 0.00000 0.15032 0.00000 1.00000
  Ti4 Ti 0.50000 0.56094 0.00000 1.00000
  H1 H 0.30331 0.90869 0.00000 1.00000
  H2 H 0.69669 0.90869 0.00000 1.00000
Get direct link