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Tm2BeFe5B2

Alexandria ALEX

Alex-ID: agm005138405 · Space group: P4/mbm (#127)

Basic Information

Formula
Tm2BeFe5B2
Alex-ID
agm005138405
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
239.09
ų
Cell a
3.1199
Å
Cell b
8.7541
Å
Cell c
8.7541
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2BeFe5B2
Tm
4.00 · 20.0%
Be
2.00 · 10.0%
Fe
10.00 · 50.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1897
eV/atom
Formation energy
-0.1436
eV/atom
Corrected total energy
-139.5463
eV
Raw total energy
-139.5463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2604
Total magnetisation
13.6509
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Tm3FeB7 Tm2Fe5B4 Tm3Fe7B2 Be2Fe

Computed at

2022-07-14 16:13:24.170399

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: agm005138405).

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 agm005138405
data_agm005138405
_cell_length_a     3.11988
_cell_length_b     8.75408
_cell_length_c     8.75408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.08848
_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 0.67522 0.17522 1.00000
  Tm2 Tm 0.00000 0.32478 0.82478 1.00000
  Tm3 Tm 0.00000 0.17522 0.32478 1.00000
  Tm4 Tm 0.00000 0.82478 0.67522 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.21251 0.06571 1.00000
  Fe2 Fe 0.50000 0.78749 0.93429 1.00000
  Fe3 Fe 0.50000 0.06571 0.78749 1.00000
  Fe4 Fe 0.50000 0.71251 0.43429 1.00000
  Fe5 Fe 0.50000 0.93429 0.21251 1.00000
  Fe6 Fe 0.50000 0.28749 0.56571 1.00000
  Fe7 Fe 0.50000 0.56571 0.71251 1.00000
  Fe8 Fe 0.50000 0.43429 0.28749 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.12173 0.62173 1.00000
  B2 B 0.00000 0.87827 0.37827 1.00000
  B3 B 0.00000 0.62173 0.87827 1.00000
  B4 B 0.00000 0.37827 0.12173 1.00000
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