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PaTi4Mo

Alexandria ALEX

Alex-ID: agm005750434 · Space group: C2/m (#12)

Basic Information

Formula
PaTi4Mo
Alex-ID
agm005750434
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.22
ų
Cell a
3.2896
Å
Cell b
5.3963
Å
Cell c
7.1399
Å
α angle
107.94
°
β angle
103.35
°
γ angle
107.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTi4Mo
Pa
1.00 · 16.7%
Ti
4.00 · 66.7%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
0.0053
eV/atom
Corrected total energy
-51.8776
eV
Raw total energy
-51.8776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1592_spg12

Decomposition

Ti3Mo2 Pa Ti

Computed at

2023-07-31 13:43:39.125668

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: agm005750434).

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 agm005750434
data_agm005750434
_cell_length_a     3.28961
_cell_length_b     5.39633
_cell_length_c     7.13992
_cell_angle_alpha  107.94041
_cell_angle_beta   103.34632
_cell_angle_gamma  107.74651
_cell_volume       107.21741
_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
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.35103 0.51304 0.68887 1.00000
  Ti2 Ti 0.64897 0.48696 0.31113 1.00000
  Ti3 Ti 0.19642 0.04339 0.85114 1.00000
  Ti4 Ti 0.80358 0.95661 0.14886 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
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