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Ca2(TiH3)3

Alexandria ALEX

Alex-ID: agm006190858 · Space group: P1 (#1)

Basic Information

Formula
Ca2(TiH3)3
Alex-ID
agm006190858
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
143.00
ų
Cell a
4.9841
Å
Cell b
4.8967
Å
Cell c
6.8045
Å
α angle
91.27
°
β angle
88.04
°
γ angle
120.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(TiH3)3
Ca
2.00 · 14.3%
Ti
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
-0.4324
eV/atom
Corrected total energy
-62.8999
eV
Raw total energy
-62.8999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_653_spg1

Decomposition

TiH2 Ti CaH2

Computed at

2024-02-01 19:08:07

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: agm006190858).

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 agm006190858
data_agm006190858
_cell_length_a     4.98412
_cell_length_b     4.89673
_cell_length_c     6.80454
_cell_angle_alpha  91.26854
_cell_angle_beta   88.03835
_cell_angle_gamma  120.50540
_cell_volume       142.99764
_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
  Ca1 Ca 0.36020 0.62154 0.61501 1.00000
  Ca2 Ca 0.70600 0.29911 0.32459 1.00000
  Ti1 Ti 0.36582 0.62269 0.09585 1.00000
  Ti2 Ti 0.98680 0.93128 0.97470 1.00000
  Ti3 Ti 0.65846 0.27607 0.87765 1.00000
  H1 H 0.73831 0.79895 0.23354 1.00000
  H2 H 0.95740 0.30554 0.04876 1.00000
  H3 H 0.38046 0.01027 0.07174 1.00000
  H4 H 0.91525 0.66419 0.74120 1.00000
  H5 H 0.62687 0.87990 0.87263 1.00000
  H6 H 0.25035 0.32789 0.30677 1.00000
  H7 H 0.49023 0.16458 0.62689 1.00000
  H8 H 0.24395 0.76304 0.32807 1.00000
  H9 H 0.31989 0.33494 0.88260 1.00000
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