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TiMn10P3

Alexandria ALEX

Alex-ID: agm022432816 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
TiMn10P3
Alex-ID
agm022432816
Elements
3
Sites
28
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
344.30
ų
Cell a
7.8671
Å
Cell b
7.8671
Å
Cell c
7.8671
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMn10P3
Ti
2.00 · 7.1%
Mn
20.00 · 71.4%
P
6.00 · 21.4%

Energy & Stability

Energy above hull
0.1872
eV/atom
Formation energy
-0.2481
eV/atom
Corrected total energy
-238.5864
eV
Raw total energy
-238.5864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
30.2178
Total magnetisation
19.2690
μB

Additional Information

Prototype ID

AB3C10_55_spg12

Decomposition

Mn3P TiMnP Mn

Computed at

2024-11-08 16:31:24.252493

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: agm022432816).

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 agm022432816
data_agm022432816
_cell_length_a     7.86713
_cell_length_b     7.86713
_cell_length_c     7.86713
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       344.29785
_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
  Ti1 Ti 0.25000 0.25000 0.25000 1.00000
  Ti2 Ti 0.75000 0.75000 0.75000 1.00000
  Mn1 Mn 0.00000 0.35854 0.00000 1.00000
  Mn2 Mn 0.35854 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.35854 1.00000
  Mn4 Mn 0.35854 0.00000 0.64146 1.00000
  Mn5 Mn 0.37885 0.37885 0.37885 1.00000
  Mn6 Mn 0.62115 0.62115 0.13654 1.00000
  Mn7 Mn 0.86346 0.37885 0.37885 1.00000
  Mn8 Mn 0.00000 0.35854 0.64146 1.00000
  Mn9 Mn 0.37885 0.86346 0.37885 1.00000
  Mn10 Mn 0.37885 0.37885 0.86346 1.00000
  Mn11 Mn 0.62115 0.13654 0.62115 1.00000
  Mn12 Mn 0.00000 0.64146 0.00000 1.00000
  Mn13 Mn 0.64146 0.00000 0.35854 1.00000
  Mn14 Mn 0.64146 0.35854 0.00000 1.00000
  Mn15 Mn 0.35854 0.64146 0.00000 1.00000
  Mn16 Mn 0.00000 0.00000 0.64146 1.00000
  Mn17 Mn 0.62115 0.62115 0.62115 1.00000
  Mn18 Mn 0.64146 0.00000 0.00000 1.00000
  Mn19 Mn 0.13654 0.62115 0.62115 1.00000
  Mn20 Mn 0.00000 0.64146 0.35854 1.00000
  P1 P 0.73250 0.26750 0.73250 1.00000
  P2 P 0.26750 0.73250 0.73250 1.00000
  P3 P 0.73250 0.73250 0.26750 1.00000
  P4 P 0.26750 0.73250 0.26750 1.00000
  P5 P 0.26750 0.26750 0.73250 1.00000
  P6 P 0.73250 0.26750 0.26750 1.00000
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