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TmPaFe

Alexandria ALEX

Alex-ID: agm005662916 · Space group: Pnma (#62)

Basic Information

Formula
TmPaFe
Alex-ID
agm005662916
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
267.12
ų
Cell a
3.6397
Å
Cell b
5.8498
Å
Cell c
12.5458
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPaFe
Tm
4.00 · 33.3%
Pa
4.00 · 33.3%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.1425
eV/atom
Corrected total energy
-91.4414
eV
Raw total energy
-91.4414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0873
eV
DOS at Fermi level
9.1445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8924_spg62

Decomposition

Tm2PaFe PaFe

Computed at

2023-06-17 08:56:07.432398

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: agm005662916).

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 agm005662916
data_agm005662916
_cell_length_a     3.63970
_cell_length_b     5.84976
_cell_length_c     12.54584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.11779
_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
  Tm1 Tm 0.75000 0.87191 0.60325 1.00000
  Tm2 Tm 0.75000 0.37191 0.89675 1.00000
  Tm3 Tm 0.25000 0.62809 0.10325 1.00000
  Tm4 Tm 0.25000 0.12809 0.39675 1.00000
  Pa1 Pa 0.75000 0.62737 0.34450 1.00000
  Pa2 Pa 0.75000 0.12737 0.15550 1.00000
  Pa3 Pa 0.25000 0.87263 0.84450 1.00000
  Pa4 Pa 0.25000 0.37263 0.65550 1.00000
  Fe1 Fe 0.25000 0.63835 0.46321 1.00000
  Fe2 Fe 0.75000 0.36165 0.53679 1.00000
  Fe3 Fe 0.75000 0.86165 0.96321 1.00000
  Fe4 Fe 0.25000 0.13835 0.03679 1.00000
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