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TbZrSc4

Alexandria ALEX

Alex-ID: agm003736780 · Space group: C2/c (#15)

Basic Information

Formula
TbZrSc4
Alex-ID
agm003736780
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
310.71
ų
Cell a
5.9869
Å
Cell b
8.4473
Å
Cell c
7.8318
Å
α angle
113.15
°
β angle
100.14
°
γ angle
112.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZrSc4
Tb
2.00 · 16.7%
Zr
2.00 · 16.7%
Sc
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
0.1087
eV/atom
Corrected total energy
-75.7084
eV
Raw total energy
-75.7084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
21.2304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

ZrSc2 Tb Sc

Computed at

2022-04-18 23:58:42.970381

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: agm003736780).

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 agm003736780
data_agm003736780
_cell_length_a     5.98694
_cell_length_b     8.44728
_cell_length_c     7.83185
_cell_angle_alpha  113.15261
_cell_angle_beta   100.14069
_cell_angle_gamma  112.47408
_cell_volume       310.70621
_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 0.33593 0.58593 0.17186 1.00000
  Tb2 Tb 0.66407 0.41407 0.82814 1.00000
  Zr1 Zr 0.24675 0.99675 0.99350 1.00000
  Zr2 Zr 0.75325 0.00325 0.00650 1.00000
  Sc1 Sc 0.03250 0.15777 0.74019 1.00000
  Sc2 Sc 0.75018 0.71688 0.62119 1.00000
  Sc3 Sc 0.20770 0.58242 0.74019 1.00000
  Sc4 Sc 0.37101 0.90431 0.62119 1.00000
  Sc5 Sc 0.62899 0.09569 0.37881 1.00000
  Sc6 Sc 0.79230 0.41758 0.25981 1.00000
  Sc7 Sc 0.24982 0.28312 0.37881 1.00000
  Sc8 Sc 0.96750 0.84223 0.25981 1.00000
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