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Tm3Hf3In2Fe

Alexandria ALEX

Alex-ID: agm033653446 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tm3Hf3In2Fe
Alex-ID
agm033653446
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
213.00
ų
Cell a
8.2393
Å
Cell b
8.2393
Å
Cell c
3.6230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Hf3In2Fe
Tm
3.00 · 33.3%
Hf
3.00 · 33.3%
In
2.00 · 22.2%
Fe
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.2200
eV/atom
Corrected total energy
-59.2572
eV
Raw total energy
-59.2572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2940
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Tm2In HfFe Tm5In4 Hf

Computed at

2025-03-01 01:18:49

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: agm033653446).

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 agm033653446
data_agm033653446
_cell_length_a     8.23931
_cell_length_b     8.23931
_cell_length_c     3.62299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       213.00005
_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 0.61087 0.61087 0.00000 1.00000
  Tm2 Tm 0.38913 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.38913 0.00000 1.00000
  Hf1 Hf 0.00000 0.77429 0.50000 1.00000
  Hf2 Hf 0.77429 0.00000 0.50000 1.00000
  Hf3 Hf 0.22571 0.22571 0.50000 1.00000
  In1 In 0.33333 0.66667 0.50000 1.00000
  In2 In 0.66667 0.33333 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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