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MgTi(CuH3)2

Alexandria ALEX

Alex-ID: agm007707172 · Space group: C2/c (#15)

Basic Information

Formula
MgTi(CuH3)2
Alex-ID
agm007707172
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
163.73
ų
Cell a
5.7448
Å
Cell b
5.7448
Å
Cell c
5.9328
Å
α angle
74.53
°
β angle
74.53
°
γ angle
109.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi(CuH3)2
Mg
2.00 · 10.0%
Ti
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1658
eV/atom
Formation energy
-0.1098
eV/atom
Corrected total energy
-76.6921
eV
Raw total energy
-76.6921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2201
eV
DOS at Fermi level
5.0684
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2D6_565_spg15

Decomposition

MgH6 MgH2 TiH2 Cu

Computed at

2024-08-14 04:55:32.317389

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: agm007707172).

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 agm007707172
data_agm007707172
_cell_length_a     5.74484
_cell_length_b     5.74484
_cell_length_c     5.93279
_cell_angle_alpha  74.52557
_cell_angle_beta   74.52557
_cell_angle_gamma  109.46050
_cell_volume       163.72526
_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 0.38665 0.61335 0.25000 1.00000
  Mg2 Mg 0.61335 0.38665 0.75000 1.00000
  Ti1 Ti 0.75640 0.24360 0.25000 1.00000
  Ti2 Ti 0.24360 0.75640 0.75000 1.00000
  Cu1 Cu 0.07890 0.21632 0.83336 1.00000
  Cu2 Cu 0.78368 0.92110 0.66664 1.00000
  Cu3 Cu 0.92110 0.78368 0.16664 1.00000
  Cu4 Cu 0.21632 0.07890 0.33336 1.00000
  H1 H 0.42196 0.91728 0.38303 1.00000
  H2 H 0.08272 0.57804 0.11697 1.00000
  H3 H 0.57804 0.08272 0.61697 1.00000
  H4 H 0.91728 0.42196 0.88303 1.00000
  H5 H 0.01150 0.23239 0.41593 1.00000
  H6 H 0.76761 0.98850 0.08407 1.00000
  H7 H 0.98850 0.76761 0.58407 1.00000
  H8 H 0.23239 0.01150 0.91593 1.00000
  H9 H 0.50348 0.32638 0.12729 1.00000
  H10 H 0.67362 0.49652 0.37271 1.00000
  H11 H 0.49652 0.67362 0.87271 1.00000
  H12 H 0.32638 0.50348 0.62729 1.00000
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