Navigation

HEAS Data Platform · Materials Science Database

Lu3Fe7B2

Alexandria ALEX

Alex-ID: agm101728985 · Space group: R-3m (#166)

Basic Information

Formula
Lu3Fe7B2
Alex-ID
agm101728985
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.17
ų
Cell a
7.7197
Å
Cell b
7.7197
Å
Cell c
7.7197
Å
α angle
38.22
°
β angle
38.22
°
γ angle
38.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Fe7B2
Lu
3.00 · 25.0%
Fe
7.00 · 58.3%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3103
eV/atom
Corrected total energy
-89.8800
eV
Raw total energy
-89.8800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
6.6239
Total magnetisation
10.8172
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

Lu3Fe7B2

Computed at

2025-05-15 10:37:53

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: agm101728985).

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 agm101728985
data_agm101728985
_cell_length_a     7.71970
_cell_length_b     7.71970
_cell_length_c     7.71970
_cell_angle_alpha  38.22487
_cell_angle_beta   38.22487
_cell_angle_gamma  38.22487
_cell_volume       158.16661
_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
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Lu2 Lu 0.85657 0.85657 0.85657 1.00000
  Lu3 Lu 0.14343 0.14343 0.14343 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.43106 0.43106 0.92814 1.00000
  Fe3 Fe 0.92814 0.43106 0.43106 1.00000
  Fe4 Fe 0.43106 0.92814 0.43106 1.00000
  Fe5 Fe 0.56894 0.56894 0.07186 1.00000
  Fe6 Fe 0.56894 0.07186 0.56894 1.00000
  Fe7 Fe 0.07186 0.56894 0.56894 1.00000
  B1 B 0.66732 0.66732 0.66732 1.00000
  B2 B 0.33268 0.33268 0.33268 1.00000
Get direct link