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PaTiMn

Alexandria ALEX

Alex-ID: agm070197916 · Space group: Imma (#74)

Basic Information

Formula
PaTiMn
Alex-ID
agm070197916
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
105.20
ų
Cell a
5.1691
Å
Cell b
5.1691
Å
Cell c
5.1691
Å
α angle
114.81
°
β angle
110.71
°
γ angle
103.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTiMn
Pa
2.00 · 33.3%
Ti
2.00 · 33.3%
Mn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-0.0815
eV/atom
Corrected total energy
-53.6156
eV
Raw total energy
-53.6156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
8.0439
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

ABC_710_spg1

Decomposition

TiMn Pa

Computed at

2025-04-16 04:58:04

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: agm070197916).

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 agm070197916
data_agm070197916
_cell_length_a     5.16911
_cell_length_b     5.16911
_cell_length_c     5.16911
_cell_angle_alpha  114.81209
_cell_angle_beta   110.70589
_cell_angle_gamma  103.10789
_cell_volume       105.20091
_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 0.66600 0.41600 0.25000 1.00000
  Pa2 Pa 0.33400 0.58400 0.75000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
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