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TmFePt2

Alexandria ALEX

Alex-ID: agm002273170 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TmFePt2
Alex-ID
agm002273170
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
144.28
ų
Cell a
4.2789
Å
Cell b
4.2789
Å
Cell c
9.0998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmFePt2
Tm
2.00 · 25.0%
Fe
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3833
eV/atom
Formation energy
-0.4820
eV/atom
Corrected total energy
-54.0761
eV
Raw total energy
-54.0761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
11.2546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_42_spg194

Decomposition

Tm3Pt5 TmPt3 Fe

Computed at

2018-09-19 03:20:26

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: agm002273170).

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 agm002273170
data_agm002273170
_cell_length_a     4.27887
_cell_length_b     4.27887
_cell_length_c     9.09977
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       144.28441
_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 0.33333 0.66667 0.25000 1.00000
  Tm2 Tm 0.66667 0.33333 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33333 0.66667 0.93200 1.00000
  Pt2 Pt 0.66667 0.33333 0.06800 1.00000
  Pt3 Pt 0.66667 0.33333 0.43200 1.00000
  Pt4 Pt 0.33333 0.66667 0.56800 1.00000
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