Navigation

HEAS Data Platform · Materials Science Database

Tb3ErTm8

Alexandria ALEX

Alex-ID: agm017709670 · Space group: P1 (#1)

Basic Information

Formula
Tb3ErTm8
Alex-ID
agm017709670
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
369.11
ų
Cell a
6.6063
Å
Cell b
7.1514
Å
Cell c
9.0578
Å
α angle
66.73
°
β angle
72.42
°
γ angle
74.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ErTm8
Tb
3.00 · 25.0%
Er
1.00 · 8.3%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.0003
eV/atom
Corrected total energy
-54.2352
eV
Raw total energy
-54.2352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
20.0614
Total magnetisation
-0.0052
μB

Additional Information

Prototype ID

AB3C8_355_spg1

Decomposition

Tb5Tm4 ErTm5 TbTm5

Computed at

2025-01-19 10:44:36

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: agm017709670).

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 agm017709670
data_agm017709670
_cell_length_a     6.60632
_cell_length_b     7.15137
_cell_length_c     9.05777
_cell_angle_alpha  66.72767
_cell_angle_beta   72.42240
_cell_angle_gamma  74.29308
_cell_volume       369.11288
_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 0.05736 0.13737 0.19420 1.00000
  Tb2 Tb 0.28021 0.69051 0.47268 1.00000
  Tb3 Tb 0.94669 0.85697 0.80649 1.00000
  Er1 Er 0.72492 0.30305 0.52861 1.00000
  Tm1 Tm 0.61206 0.52532 0.13906 1.00000
  Tm2 Tm 0.05796 0.63617 0.19405 1.00000
  Tm3 Tm 0.61344 0.02514 0.13850 1.00000
  Tm4 Tm 0.72337 0.80274 0.52831 1.00000
  Tm5 Tm 0.28142 0.19205 0.47207 1.00000
  Tm6 Tm 0.39146 0.97008 0.86121 1.00000
  Tm7 Tm 0.39353 0.46853 0.86157 1.00000
  Tm8 Tm 0.94619 0.35832 0.80666 1.00000
Get direct link