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Tb3ErCo5

Alexandria ALEX

Alex-ID: agm072525467 · Space group: P1 (#1)

Basic Information

Formula
Tb3ErCo5
Alex-ID
agm072525467
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.30
ų
Cell a
5.3224
Å
Cell b
5.3364
Å
Cell c
5.9834
Å
α angle
90.94
°
β angle
91.08
°
γ angle
99.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ErCo5
Tb
3.00 · 33.3%
Er
1.00 · 11.1%
Co
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
-0.0207
eV/atom
Corrected total energy
-54.2653
eV
Raw total energy
-54.2653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.2469
Total magnetisation
3.3247
μB

Additional Information

Prototype ID

AB3C5_350_spg6

Decomposition

ErCo2 TbCo

Computed at

2024-09-24 03:14:21.616942

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: agm072525467).

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 agm072525467
data_agm072525467
_cell_length_a     5.32242
_cell_length_b     5.33639
_cell_length_c     5.98338
_cell_angle_alpha  90.93806
_cell_angle_beta   91.08204
_cell_angle_gamma  99.98925
_cell_volume       167.30355
_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 0.67233 0.84517 0.43627 1.00000
  Tb2 Tb 0.16111 0.35360 0.43566 1.00000
  Tb3 Tb 0.34694 0.63047 0.93754 1.00000
  Er1 Er 0.94403 0.03458 0.93858 1.00000
  Co1 Co 0.48014 0.16289 0.12933 1.00000
  Co2 Co 0.44819 0.13094 0.74594 1.00000
  Co3 Co 0.17342 0.85555 0.42631 1.00000
  Co4 Co 0.82193 0.50501 0.11948 1.00000
  Co5 Co 0.78926 0.47116 0.73889 1.00000
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