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Mg4TiH8

Alexandria ALEX

Alex-ID: agm097478044 · Space group: P1 (#1)

Basic Information

Formula
Mg4TiH8
Alex-ID
agm097478044
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.12
ų
Cell a
4.9993
Å
Cell b
5.5456
Å
Cell c
5.5220
Å
α angle
61.04
°
β angle
83.67
°
γ angle
86.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4TiH8
Mg
4.00 · 30.8%
Ti
1.00 · 7.7%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1448
eV/atom
Formation energy
-0.1825
eV/atom
Corrected total energy
-42.5642
eV
Raw total energy
-42.5642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2780
eV
DOS at Fermi level
1.5024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2094_spg1

Decomposition

TiH2 Mg MgH2

Computed at

2025-06-16 01:14:13

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: agm097478044).

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 agm097478044
data_agm097478044
_cell_length_a     4.99927
_cell_length_b     5.54557
_cell_length_c     5.52199
_cell_angle_alpha  61.03610
_cell_angle_beta   83.67488
_cell_angle_gamma  86.64939
_cell_volume       133.12493
_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 0.97178 0.71290 0.18729 1.00000
  Mg2 Mg 0.04805 0.97600 0.55313 1.00000
  Mg3 Mg 0.00668 0.34563 0.82679 1.00000
  Mg4 Mg 0.46852 0.37623 0.12982 1.00000
  Ti1 Ti 0.51255 0.00837 0.87353 1.00000
  H1 H 0.71778 0.09721 0.08984 1.00000
  H2 H 0.77433 0.24078 0.61242 1.00000
  H3 H 0.29201 0.74578 0.88879 1.00000
  H4 H 0.58774 0.67554 0.18143 1.00000
  H5 H 0.40195 0.36113 0.78550 1.00000
  H6 H 0.05195 0.35612 0.19609 1.00000
  H7 H 0.25430 0.98592 0.15558 1.00000
  H8 H 0.41237 0.11838 0.51978 1.00000
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