Tb16Er6Tm7

Alexandria ALEX

Alex-ID: agm005723976 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Tb16Er6Tm7

Alex-ID

agm005723976

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

948.17

Å³

Cell a

11.0273

Cell b

11.0273

Cell c

11.0273

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb16Er6Tm7

16.00 · 55.2%

6.00 · 20.7%

7.00 · 24.1%

Energy & Stability

Energy above hull

0.2369

eV/atom

Formation energy

0.2312

eV/atom

Corrected total energy

-126.0887

Raw total energy

-126.0887

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

46.8401

Total magnetisation

-0.0077

μB

Additional Information

Prototype ID

A6B7C16_3_spg225

Decomposition

Tb5Er ErTm5 Tb3(Er2Tm)2

Computed at

2023-07-01 05:33:31.483304

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: agm005723976).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005723976
data_agm005723976
_cell_length_a     11.02726
_cell_length_b     11.02726
_cell_length_c     11.02726
_cell_angle_alpha  60.00000
_cell_angle_beta   59.99999
_cell_angle_gamma  59.99999
_cell_volume       948.17377
_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 0.87718 0.87718 0.36847 1.00000
  Tb2 Tb 0.87718 0.87718 0.87718 1.00000
  Tb3 Tb 0.87718 0.36847 0.87718 1.00000
  Tb4 Tb 0.36847 0.87718 0.87718 1.00000
  Tb5 Tb 0.12282 0.12282 0.12282 1.00000
  Tb6 Tb 0.12282 0.12282 0.63153 1.00000
  Tb7 Tb 0.12282 0.63153 0.12282 1.00000
  Tb8 Tb 0.63153 0.12282 0.12282 1.00000
  Tb9 Tb 0.65089 0.65089 0.04733 1.00000
  Tb10 Tb 0.65089 0.65089 0.65089 1.00000
  Tb11 Tb 0.65089 0.04733 0.65089 1.00000
  Tb12 Tb 0.04733 0.65089 0.65089 1.00000
  Tb13 Tb 0.34911 0.34911 0.34911 1.00000
  Tb14 Tb 0.34911 0.34911 0.95267 1.00000
  Tb15 Tb 0.34911 0.95267 0.34911 1.00000
  Tb16 Tb 0.95267 0.34911 0.34911 1.00000
  Er1 Er 0.27437 0.72563 0.27437 1.00000
  Er2 Er 0.72563 0.27437 0.72563 1.00000
  Er3 Er 0.72563 0.27437 0.27437 1.00000
  Er4 Er 0.27437 0.72563 0.72563 1.00000
  Er5 Er 0.72563 0.72563 0.27437 1.00000
  Er6 Er 0.27437 0.27437 0.72563 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.50000 0.50000 1.00000
  Tm5 Tm 0.50000 0.00000 0.00000 1.00000
  Tm6 Tm 0.00000 0.00000 0.50000 1.00000
  Tm7 Tm 0.50000 0.50000 0.00000 1.00000

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