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Tb(Er2Sc)3

Alexandria ALEX

Alex-ID: agm005998616 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Tb(Er2Sc)3
Alex-ID
agm005998616
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
582.64
ų
Cell a
6.1878
Å
Cell b
11.1259
Å
Cell c
11.1259
Å
α angle
130.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Er2Sc)3
Tb
2.00 · 10.0%
Er
12.00 · 60.0%
Sc
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
0.1254
eV/atom
Corrected total energy
-99.5009
eV
Raw total energy
-99.5009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
28.6061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_276_spg36

Decomposition

TbEr8 TbEr2 Sc

Computed at

2023-09-21 11:33:57

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: agm005998616).

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 agm005998616
data_agm005998616
_cell_length_a     6.18775
_cell_length_b     11.12586
_cell_length_c     11.12586
_cell_angle_alpha  130.47578
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       582.64243
_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 0.01296 0.15912 0.84088 1.00000
  Tb2 Tb 0.51296 0.84088 0.15912 1.00000
  Er1 Er 0.08088 0.73689 0.62296 1.00000
  Er2 Er 0.58088 0.62296 0.73689 1.00000
  Er3 Er 0.32643 0.45909 0.89585 1.00000
  Er4 Er 0.82643 0.89585 0.45909 1.00000
  Er5 Er 0.29343 0.98514 0.01486 1.00000
  Er6 Er 0.78999 0.30276 0.69724 1.00000
  Er7 Er 0.28999 0.69724 0.30276 1.00000
  Er8 Er 0.79343 0.01486 0.98514 1.00000
  Er9 Er 0.32643 0.10415 0.54091 1.00000
  Er10 Er 0.82643 0.54091 0.10415 1.00000
  Er11 Er 0.08088 0.37704 0.26311 1.00000
  Er12 Er 0.58088 0.26311 0.37704 1.00000
  Sc1 Sc 0.48557 0.95838 0.70532 1.00000
  Sc2 Sc 0.98557 0.70532 0.95838 1.00000
  Sc3 Sc 0.10323 0.41672 0.58328 1.00000
  Sc4 Sc 0.60323 0.58328 0.41672 1.00000
  Sc5 Sc 0.98557 0.04162 0.29468 1.00000
  Sc6 Sc 0.48557 0.29468 0.04162 1.00000
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