Navigation

HEAS Data Platform · Materials Science Database

Mg2TiInH6

Alexandria ALEX

Alex-ID: agm007684197 · Space group: P1 (#1)

Basic Information

Formula
Mg2TiInH6
Alex-ID
agm007684197
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
103.28
ų
Cell a
4.9469
Å
Cell b
5.9025
Å
Cell c
5.3345
Å
α angle
52.92
°
β angle
70.79
°
γ angle
56.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TiInH6
Mg
2.00 · 20.0%
Ti
1.00 · 10.0%
In
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1901
eV/atom
Formation energy
-0.1520
eV/atom
Corrected total energy
-34.8122
eV
Raw total energy
-34.8122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1065_spg1

Decomposition

MgH2 TiH2 In

Computed at

2025-06-11 20:46:41

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: agm007684197).

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 agm007684197
data_agm007684197
_cell_length_a     4.94693
_cell_length_b     5.90254
_cell_length_c     5.33449
_cell_angle_alpha  52.91877
_cell_angle_beta   70.79003
_cell_angle_gamma  56.21577
_cell_volume       103.27755
_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 0.74684 0.77942 0.54759 1.00000
  Mg2 Mg 0.14561 0.51268 0.09267 1.00000
  Ti1 Ti 0.33051 0.95075 0.04413 1.00000
  In1 In 0.73704 0.25179 0.61349 1.00000
  H1 H 0.28338 0.13716 0.62426 1.00000
  H2 H 0.11356 0.39381 0.83413 1.00000
  H3 H 0.48226 0.07947 0.18231 1.00000
  H4 H 0.15427 0.68773 0.29372 1.00000
  H5 H 0.99680 0.07358 0.31118 1.00000
  H6 H 0.50973 0.63361 0.95650 1.00000
Get direct link