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Tm(Fe2B)4

Alexandria ALEX

Alex-ID: agm003671968 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm(Fe2B)4
Alex-ID
agm003671968
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.63
ų
Cell a
4.3943
Å
Cell b
5.8589
Å
Cell c
5.8589
Å
α angle
81.92
°
β angle
67.98
°
γ angle
67.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Fe2B)4
Tm
1.00 · 7.7%
Fe
8.00 · 61.5%
B
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2295
eV/atom
Formation energy
-0.1094
eV/atom
Corrected total energy
-100.3047
eV
Raw total energy
-100.3047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9450
Total magnetisation
12.3532
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Tm(FeB)4 Fe

Computed at

2022-04-20 20:43:24.515345

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: agm003671968).

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 agm003671968
data_agm003671968
_cell_length_a     4.39429
_cell_length_b     5.85889
_cell_length_c     5.85889
_cell_angle_alpha  81.91555
_cell_angle_beta   67.97507
_cell_angle_gamma  67.97507
_cell_volume       129.62789
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 1.00000 0.35002 0.64998 1.00000
  Fe2 Fe 0.00000 0.64998 0.35002 1.00000
  Fe3 Fe 0.35002 0.64998 0.64998 1.00000
  Fe4 Fe 0.64998 0.35002 0.35002 1.00000
  Fe5 Fe 0.50000 0.77472 0.22528 1.00000
  Fe6 Fe 0.50000 0.22528 0.77472 1.00000
  Fe7 Fe 0.27472 0.22528 0.22528 1.00000
  Fe8 Fe 0.72528 0.77472 0.77472 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  B2 B 0.50000 0.00000 0.50000 1.00000
  B3 B 0.00000 0.50000 0.00000 1.00000
  B4 B 0.50000 0.50000 0.00000 1.00000
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