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TbErTe

Alexandria ALEX

Alex-ID: agm005671588 · Space group: P2_1/m (#11)

Basic Information

Formula
TbErTe
Alex-ID
agm005671588
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
502.14
ų
Cell a
4.0256
Å
Cell b
8.4353
Å
Cell c
14.7891
Å
α angle
90.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbErTe
Tb
6.00 · 33.3%
Er
6.00 · 33.3%
Te
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.8405
eV/atom
Corrected total energy
-89.1496
eV
Raw total energy
-89.1496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
18.1211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9347_spg11

Decomposition

Er TbTe

Computed at

2023-06-18 13:40:18.035072

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: agm005671588).

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 agm005671588
data_agm005671588
_cell_length_a     4.02558
_cell_length_b     8.43529
_cell_length_c     14.78913
_cell_angle_alpha  90.82124
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       502.14221
_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 0.75000 0.54294 0.38693 1.00000
  Tb2 Tb 0.25000 0.96411 0.70946 1.00000
  Tb3 Tb 0.75000 0.03589 0.29054 1.00000
  Tb4 Tb 0.75000 0.64230 0.09225 1.00000
  Tb5 Tb 0.25000 0.45706 0.61307 1.00000
  Tb6 Tb 0.25000 0.35770 0.90775 1.00000
  Er1 Er 0.25000 0.99629 0.09580 1.00000
  Er2 Er 0.25000 0.86374 0.45262 1.00000
  Er3 Er 0.75000 0.63947 0.79265 1.00000
  Er4 Er 0.75000 0.13626 0.54738 1.00000
  Er5 Er 0.25000 0.36053 0.20735 1.00000
  Er6 Er 0.75000 0.00371 0.90420 1.00000
  Te1 Te 0.25000 0.72836 0.94236 1.00000
  Te2 Te 0.75000 0.26809 0.74833 1.00000
  Te3 Te 0.75000 0.73893 0.59092 1.00000
  Te4 Te 0.75000 0.27164 0.05764 1.00000
  Te5 Te 0.25000 0.26107 0.40908 1.00000
  Te6 Te 0.25000 0.73191 0.25167 1.00000
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