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Th3FePt

Alexandria ALEX

Alex-ID: agm068414534 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Th3FePt
Alex-ID
agm068414534
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
507.18
ų
Cell a
3.9635
Å
Cell b
8.8171
Å
Cell c
14.5131
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3FePt
Th
12.00 · 60.0%
Fe
4.00 · 20.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.5179
eV/atom
Corrected total energy
-157.6300
eV
Raw total energy
-157.6300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
19.5296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5260_spg62

Decomposition

Th2Fe7 Th7Fe3 ThPt

Computed at

2024-11-11 02:51:29.361063

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: agm068414534).

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 agm068414534
data_agm068414534
_cell_length_a     3.96350
_cell_length_b     8.81706
_cell_length_c     14.51306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.17936
_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
  Th1 Th 0.25000 0.34510 0.54433 1.00000
  Th2 Th 0.75000 0.81824 0.20825 1.00000
  Th3 Th 0.75000 0.49914 0.89218 1.00000
  Th4 Th 0.75000 0.99914 0.60782 1.00000
  Th5 Th 0.75000 0.65490 0.45567 1.00000
  Th6 Th 0.25000 0.00086 0.39218 1.00000
  Th7 Th 0.25000 0.84510 0.95567 1.00000
  Th8 Th 0.75000 0.31824 0.29175 1.00000
  Th9 Th 0.25000 0.68176 0.70825 1.00000
  Th10 Th 0.25000 0.18176 0.79175 1.00000
  Th11 Th 0.75000 0.15490 0.04433 1.00000
  Th12 Th 0.25000 0.50086 0.10782 1.00000
  Fe1 Fe 0.25000 0.29665 0.95304 1.00000
  Fe2 Fe 0.25000 0.79665 0.54696 1.00000
  Fe3 Fe 0.75000 0.20335 0.45304 1.00000
  Fe4 Fe 0.75000 0.70335 0.04696 1.00000
  Pt1 Pt 0.75000 0.89626 0.80289 1.00000
  Pt2 Pt 0.25000 0.10374 0.19711 1.00000
  Pt3 Pt 0.75000 0.39626 0.69711 1.00000
  Pt4 Pt 0.25000 0.60374 0.30289 1.00000
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