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Tb(Fe5Mo)2

Alexandria ALEX

Alex-ID: agm005285227 · Space group: Immm (#71)

Basic Information

Formula
Tb(Fe5Mo)2
Alex-ID
agm005285227
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.03
ų
Cell a
6.4969
Å
Cell b
6.4969
Å
Cell c
6.4969
Å
α angle
137.36
°
β angle
97.96
°
γ angle
97.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Fe5Mo)2
Tb
1.00 · 7.7%
Fe
10.00 · 76.9%
Mo
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.0065
eV/atom
Corrected total energy
-111.0056
eV
Raw total energy
-111.0056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
12.3390
Total magnetisation
18.4512
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Fe2Mo TbFe3 Fe

Computed at

2023-05-06 13:13:30.442113

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: agm005285227).

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 agm005285227
data_agm005285227
_cell_length_a     6.49690
_cell_length_b     6.49690
_cell_length_c     6.49690
_cell_angle_alpha  137.36399
_cell_angle_beta   97.96083
_cell_angle_gamma  97.22883
_cell_volume       173.03436
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.50000 0.50000 0.50000 1.00000
  Fe5 Fe 0.78106 0.50000 0.28106 1.00000
  Fe6 Fe 0.21894 0.50000 0.71894 1.00000
  Fe7 Fe 0.77292 0.27292 0.50000 1.00000
  Fe8 Fe 0.22708 0.72708 0.50000 1.00000
  Fe9 Fe 0.35768 0.00000 0.35768 1.00000
  Fe10 Fe 0.64232 0.00000 0.64232 1.00000
  Mo1 Mo 0.35738 0.35738 0.00000 1.00000
  Mo2 Mo 0.64262 0.64262 0.00000 1.00000
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