Navigation

HEAS Data Platform · Materials Science Database

TmFeB

Alexandria ALEX

Alex-ID: agm003601477 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TmFeB
Alex-ID
agm003601477
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.80
ų
Cell a
3.1307
Å
Cell b
4.8151
Å
Cell c
5.8751
Å
α angle
103.61
°
β angle
105.38
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmFeB
Tm
2.00 · 33.3%
Fe
2.00 · 33.3%
B
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.3184
eV/atom
Corrected total energy
-41.1338
eV
Raw total energy
-41.1338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
2.7281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Tm3Fe7B2 Tm5(FeB3)2 TmFe2

Computed at

2022-03-06 04:51:10.201117

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: agm003601477).

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 agm003601477
data_agm003601477
_cell_length_a     3.13073
_cell_length_b     4.81507
_cell_length_c     5.87507
_cell_angle_alpha  103.61471
_cell_angle_beta   105.38051
_cell_angle_gamma  90.05413
_cell_volume       82.80364
_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 0.88533 0.68178 0.77034 1.00000
  Tm2 Tm 0.11467 0.31822 0.22966 1.00000
  Fe1 Fe 0.60859 0.80242 0.21744 1.00000
  Fe2 Fe 0.39141 0.19758 0.78256 1.00000
  B1 B 0.22833 0.90288 0.45674 1.00000
  B2 B 0.77167 0.09712 0.54326 1.00000
Get direct link