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La3TbFe

Alexandria ALEX

Alex-ID: agm014244387 · Space group: Ima2 (#46)

Basic Information

Formula
La3TbFe
Alex-ID
agm014244387
Elements
3
Sites
10
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
315.06
ų
Cell a
7.4255
Å
Cell b
7.4255
Å
Cell c
8.5490
Å
α angle
54.85
°
β angle
125.15
°
γ angle
110.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TbFe
La
6.00 · 60.0%
Tb
2.00 · 20.0%
Fe
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.0132
eV/atom
Corrected total energy
-55.8871
eV
Raw total energy
-55.8871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
11.9677
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_314_spg9

Decomposition

La7Tb TbFe2 La5Tb

Computed at

2025-01-22 11:38:40

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: agm014244387).

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 agm014244387
data_agm014244387
_cell_length_a     7.42548
_cell_length_b     7.42548
_cell_length_c     8.54903
_cell_angle_alpha  54.84536
_cell_angle_beta   125.15464
_cell_angle_gamma  110.02096
_cell_volume       315.05844
_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
  La1 La 0.82359 0.25468 0.32236 1.00000
  La2 La 0.25108 0.82717 0.74962 1.00000
  La3 La 0.74532 0.17641 0.82236 1.00000
  La4 La 0.70640 0.71017 0.74623 1.00000
  La5 La 0.17283 0.74892 0.24962 1.00000
  La6 La 0.28983 0.29360 0.24623 1.00000
  Tb1 Tb 0.70271 0.70623 0.32154 1.00000
  Tb2 Tb 0.29377 0.29729 0.82154 1.00000
  Fe1 Fe 0.38702 0.39052 0.51604 1.00000
  Fe2 Fe 0.60948 0.61298 0.01604 1.00000
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