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TbErFe24

Alexandria ALEX

Alex-ID: agm010635799 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TbErFe24
Alex-ID
agm010635799
Elements
3
Sites
26
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
332.57
ų
Cell a
6.4055
Å
Cell b
6.4055
Å
Cell c
11.9275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbErFe24
Tb
1.00 · 3.8%
Er
1.00 · 3.8%
Fe
24.00 · 92.3%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.0074
eV/atom
Corrected total energy
-212.4920
eV
Raw total energy
-212.4920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
23.6273
Total magnetisation
51.9135
μB

Additional Information

Prototype ID

ABC24_2_spg65

Decomposition

ErFe3 Tb2ErFe9 Fe

Computed at

2024-07-21 07:25:07.858746

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: agm010635799).

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 agm010635799
data_agm010635799
_cell_length_a     6.40549
_cell_length_b     6.40549
_cell_length_c     11.92753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.19081
_cell_volume       332.56944
_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
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.82077 0.17923 0.82024 1.00000
  Fe2 Fe 0.32097 0.67903 0.32157 1.00000
  Fe3 Fe 0.88716 0.11284 0.61249 1.00000
  Fe4 Fe 0.38627 0.61373 0.11416 1.00000
  Fe5 Fe 0.61373 0.38627 0.88584 1.00000
  Fe6 Fe 0.11284 0.88716 0.38751 1.00000
  Fe7 Fe 0.38627 0.61373 0.88584 1.00000
  Fe8 Fe 0.88716 0.11284 0.38751 1.00000
  Fe9 Fe 0.11284 0.88716 0.61249 1.00000
  Fe10 Fe 0.61373 0.38627 0.11416 1.00000
  Fe11 Fe 0.74975 0.74975 0.74922 1.00000
  Fe12 Fe 0.25025 0.25025 0.25078 1.00000
  Fe13 Fe 0.25025 0.25025 0.74922 1.00000
  Fe14 Fe 0.74975 0.74975 0.25078 1.00000
  Fe15 Fe 0.00000 0.50000 0.00000 1.00000
  Fe16 Fe 0.50000 0.00000 0.50000 1.00000
  Fe17 Fe 0.50000 0.00000 0.00000 1.00000
  Fe18 Fe 0.00000 0.50000 0.50000 1.00000
  Fe19 Fe 0.17923 0.82077 0.82024 1.00000
  Fe20 Fe 0.67903 0.32097 0.32157 1.00000
  Fe21 Fe 0.32097 0.67903 0.67843 1.00000
  Fe22 Fe 0.82077 0.17923 0.17976 1.00000
  Fe23 Fe 0.67903 0.32097 0.67843 1.00000
  Fe24 Fe 0.17923 0.82077 0.17976 1.00000
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