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LaTi2Mo

Alexandria ALEX

Alex-ID: agm002897496 · Space group: I-42d (#122)

Basic Information

Formula
LaTi2Mo
Alex-ID
agm002897496
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
198.83
ų
Cell a
4.6744
Å
Cell b
4.6744
Å
Cell c
9.6814
Å
α angle
76.03
°
β angle
76.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTi2Mo
Mo
2.00 · 25.0%
Ti
4.00 · 50.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9800
eV/atom
Formation energy
0.9051
eV/atom
Corrected total energy
-55.8558
eV
Raw total energy
-55.8558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Ti3Mo2 La Ti

Computed at

2016-12-17 04:38:51

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: agm002897496).

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 agm002897496
data_agm002897496
_cell_length_a     4.67444
_cell_length_b     4.67444
_cell_length_c     9.68142
_cell_angle_alpha  76.03007
_cell_angle_beta   76.03007
_cell_angle_gamma  90.00000
_cell_volume       198.83198
_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
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  Ti1 Ti 0.30820 0.12500 0.25000 1.00000
  Ti2 Ti 0.44180 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.69180 0.75000 1.00000
  Ti4 Ti 0.87500 0.55820 0.75000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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