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Tb5(ErSc2)2

Alexandria ALEX

Alex-ID: agm005643659 · Space group: P2/m (#10)

Basic Information

Formula
Tb5(ErSc2)2
Alex-ID
agm005643659
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
326.25
ų
Cell a
3.5008
Å
Cell b
8.6955
Å
Cell c
10.7500
Å
α angle
85.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(ErSc2)2
Tb
5.00 · 45.5%
Er
2.00 · 18.2%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
0.1030
eV/atom
Corrected total energy
-56.4809
eV
Raw total energy
-56.4809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.3130
Total magnetisation
-0.0048
μB

Additional Information

Prototype ID

A2B4C5_662_spg10

Decomposition

Tb5Er4 Tb5Er Sc

Computed at

2023-06-22 13:06:14.560858

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: agm005643659).

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 agm005643659
data_agm005643659
_cell_length_a     3.50077
_cell_length_b     8.69554
_cell_length_c     10.75004
_cell_angle_alpha  85.52888
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.24697
_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 0.00000 0.45202 0.33407 1.00000
  Tb2 Tb 0.00000 0.85296 0.13312 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.14704 0.86688 1.00000
  Tb5 Tb 0.00000 0.54798 0.66593 1.00000
  Er1 Er 0.00000 0.92518 0.63590 1.00000
  Er2 Er 0.00000 0.07482 0.36410 1.00000
  Sc1 Sc 0.50000 0.24591 0.57425 1.00000
  Sc2 Sc 0.50000 0.79866 0.86956 1.00000
  Sc3 Sc 0.50000 0.75409 0.42575 1.00000
  Sc4 Sc 0.50000 0.20134 0.13044 1.00000
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