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Lu3Fe3Ge2Pt

Alexandria ALEX

Alex-ID: agm002272069 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Lu3Fe3Ge2Pt
Alex-ID
agm002272069
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
154.39
ų
Cell a
4.1464
Å
Cell b
6.5572
Å
Cell c
6.5572
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Fe3Ge2Pt
Ge
2.00 · 22.2%
Lu
3.00 · 33.3%
Fe
3.00 · 33.3%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2357
eV/atom
Formation energy
-0.4315
eV/atom
Corrected total energy
-58.1575
eV
Raw total energy
-58.1575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6081
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Lu3Fe2Ge3 LuPt Fe

Computed at

2018-10-01 18:17:29

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: agm002272069).

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 agm002272069
data_agm002272069
_cell_length_a     4.14638
_cell_length_b     6.55717
_cell_length_c     6.55717
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.39479
_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
  Ge1 Ge 0.50000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Lu1 Lu 0.00000 0.00000 0.58300 1.00000
  Lu2 Lu 0.00000 0.58300 0.00000 1.00000
  Lu3 Lu 0.00000 0.41700 0.41700 1.00000
  Fe1 Fe 0.50000 0.77978 0.77978 1.00000
  Fe2 Fe 0.50000 0.22022 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.22022 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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