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Tb2HoSc4

Alexandria ALEX

Alex-ID: agm003441302 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb2HoSc4
Alex-ID
agm003441302
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
198.51
ų
Cell a
5.2312
Å
Cell b
3.6210
Å
Cell c
10.6352
Å
α angle
99.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoSc4
Tb
2.00 · 28.6%
Ho
1.00 · 14.3%
Sc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
0.1740
eV/atom
Corrected total energy
-37.9514
eV
Raw total energy
-37.9514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5580
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C4_454_spg65

Decomposition

Tb2Ho Tb2HoSc5

Computed at

2022-02-19 13:45:19.651026

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: agm003441302).

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 agm003441302
data_agm003441302
_cell_length_a     5.23118
_cell_length_b     3.62100
_cell_length_c     10.63518
_cell_angle_alpha  99.80158
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.51208
_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 0.50000 0.07360 0.14720 1.00000
  Tb2 Tb 0.50000 0.92640 0.85280 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.69747 0.39494 1.00000
  Sc2 Sc 0.00000 0.81899 0.63798 1.00000
  Sc3 Sc 0.50000 0.30253 0.60506 1.00000
  Sc4 Sc 0.00000 0.18101 0.36202 1.00000
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