Navigation

HEAS Data Platform · Materials Science Database

Tb4Er4Sc3

Alexandria ALEX

Alex-ID: agm005703586 · Space group: Immm (#71)

Basic Information

Formula
Tb4Er4Sc3
Alex-ID
agm005703586
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
324.29
ų
Cell a
3.4172
Å
Cell b
5.2659
Å
Cell c
18.2924
Å
α angle
98.27
°
β angle
84.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Er4Sc3
Tb
4.00 · 36.4%
Er
4.00 · 36.4%
Sc
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
0.0601
eV/atom
Corrected total energy
-55.1142
eV
Raw total energy
-55.1142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_141_spg12

Decomposition

Tb5Er4 TbEr2 Sc

Computed at

2023-07-02 05:26:14.316430

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: agm005703586).

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 agm005703586
data_agm005703586
_cell_length_a     3.41724
_cell_length_b     5.26593
_cell_length_c     18.29236
_cell_angle_alpha  98.26874
_cell_angle_beta   84.63969
_cell_angle_gamma  89.99555
_cell_volume       324.29347
_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 0.90048 0.09675 0.19326 1.00000
  Tb2 Tb 0.22342 0.27843 0.55733 1.00000
  Tb3 Tb 0.77661 0.72160 0.44269 1.00000
  Tb4 Tb 0.09949 0.90327 0.80673 1.00000
  Er1 Er 0.45097 0.54597 0.09158 1.00000
  Er2 Er 0.54891 0.45406 0.90842 1.00000
  Er3 Er 0.68440 0.81793 0.63626 1.00000
  Er4 Er 0.31562 0.18209 0.36374 1.00000
  Sc1 Sc 0.36092 0.63633 0.27241 1.00000
  Sc2 Sc 0.63909 0.36369 0.72759 1.00000
  Sc3 Sc 0.99994 0.00002 0.00000 1.00000
Get direct link