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TbEr(TiFe11)2

Alexandria ALEX

Alex-ID: agm005236126 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
TbEr(TiFe11)2
Alex-ID
agm005236126
Elements
4
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
336.87
ų
Cell a
6.4268
Å
Cell b
6.4268
Å
Cell c
11.9780
Å
α angle
89.60
°
β angle
89.60
°
γ angle
42.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr(TiFe11)2
Tb
1.00 · 3.8%
Er
1.00 · 3.8%
Ti
2.00 · 7.7%
Fe
22.00 · 84.6%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.0812
eV/atom
Corrected total energy
-213.2757
eV
Raw total energy
-213.2757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
24.3275
Total magnetisation
42.2933
μB

Additional Information

Prototype ID

ABC2D22_0_spg8

Decomposition

Tb2ErFe9 ErTi2Fe9 TbTi2Fe9 Fe

Computed at

2023-05-10 23:29:49.462242

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: agm005236126).

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 agm005236126
data_agm005236126
_cell_length_a     6.42685
_cell_length_b     6.42685
_cell_length_c     11.97800
_cell_angle_alpha  89.59624
_cell_angle_beta   89.59624
_cell_angle_gamma  42.91593
_cell_volume       336.87362
_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 0.49719 0.49719 0.49717 1.00000
  Er1 Er 0.99696 0.99696 0.99704 1.00000
  Ti1 Ti 0.68410 0.68410 0.68522 1.00000
  Ti2 Ti 0.18498 0.18498 0.18374 1.00000
  Fe1 Fe 0.60737 0.60737 0.89320 1.00000
  Fe2 Fe 0.10984 0.10984 0.39056 1.00000
  Fe3 Fe 0.89082 0.89082 0.61004 1.00000
  Fe4 Fe 0.39304 0.39304 0.10738 1.00000
  Fe5 Fe 0.11340 0.11340 0.61396 1.00000
  Fe6 Fe 0.61344 0.61344 0.11292 1.00000
  Fe7 Fe 0.38423 0.38423 0.88462 1.00000
  Fe8 Fe 0.88415 0.88415 0.38361 1.00000
  Fe9 Fe 0.74944 0.24785 0.75055 1.00000
  Fe10 Fe 0.24955 0.74897 0.24911 1.00000
  Fe11 Fe 0.24785 0.74944 0.75055 1.00000
  Fe12 Fe 0.74897 0.24955 0.24911 1.00000
  Fe13 Fe 0.99930 0.50043 0.99884 1.00000
  Fe14 Fe 0.49934 0.00029 0.49904 1.00000
  Fe15 Fe 0.50043 0.99930 0.99884 1.00000
  Fe16 Fe 0.00029 0.49934 0.49904 1.00000
  Fe17 Fe 0.32150 0.32150 0.67839 1.00000
  Fe18 Fe 0.82249 0.82249 0.17695 1.00000
  Fe19 Fe 0.17719 0.17719 0.82269 1.00000
  Fe20 Fe 0.67827 0.67827 0.32135 1.00000
  Fe21 Fe 0.82265 0.82265 0.82355 1.00000
  Fe22 Fe 0.32322 0.32322 0.32248 1.00000
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