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TbErTm3

Alexandria ALEX

Alex-ID: agm015684591 · Space group: C2/m (#12)

Basic Information

Formula
TbErTm3
Alex-ID
agm015684591
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.10
ų
Cell a
10.9748
Å
Cell b
10.9748
Å
Cell c
8.3275
Å
α angle
72.86
°
β angle
107.14
°
γ angle
161.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbErTm3
Tb
2.00 · 20.0%
Er
2.00 · 20.0%
Tm
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.0020
eV/atom
Corrected total energy
-45.2392
eV
Raw total energy
-45.2392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
16.2096
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC3_4949_spg11

Decomposition

Tb5Er ErTm5 Tb3(Er2Tm)2

Computed at

2025-02-28 21:19:50

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: agm015684591).

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 agm015684591
data_agm015684591
_cell_length_a     10.97485
_cell_length_b     10.97485
_cell_length_c     8.32750
_cell_angle_alpha  72.85779
_cell_angle_beta   107.14221
_cell_angle_gamma  161.28716
_cell_volume       307.10276
_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 0.98367 0.01633 0.78250 1.00000
  Tb2 Tb 0.01633 0.98367 0.21750 1.00000
  Er1 Er 0.78324 0.21676 0.18349 1.00000
  Er2 Er 0.21676 0.78324 0.81651 1.00000
  Tm1 Tm 0.58409 0.41591 0.58412 1.00000
  Tm2 Tm 0.38236 0.61764 0.98221 1.00000
  Tm3 Tm 0.61764 0.38236 0.01779 1.00000
  Tm4 Tm 0.18397 0.81603 0.38411 1.00000
  Tm5 Tm 0.41591 0.58409 0.41588 1.00000
  Tm6 Tm 0.81603 0.18397 0.61589 1.00000
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