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TbHoTmSc2

Alexandria ALEX

Alex-ID: agm005000075 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbHoTmSc2
Alex-ID
agm005000075
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
304.11
ų
Cell a
3.4528
Å
Cell b
8.0434
Å
Cell c
11.2116
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHoTmSc2
Tb
2.00 · 20.0%
Ho
2.00 · 20.0%
Tm
2.00 · 20.0%
Sc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2724
eV/atom
Formation energy
0.2505
eV/atom
Corrected total energy
-50.1862
eV
Raw total energy
-50.1862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
18.5786
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_1578_spg63

Decomposition

Tb2Ho7 Tb2Ho Tb2HoSc5 HoTm5

Computed at

2022-07-05 02:13:52.265872

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: agm005000075).

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 agm005000075
data_agm005000075
_cell_length_a     3.45280
_cell_length_b     8.04335
_cell_length_c     11.21158
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.39423
_cell_volume       304.11249
_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 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.87919 0.75838 0.75000 1.00000
  Ho2 Ho 0.12081 0.24162 0.25000 1.00000
  Tm1 Tm 0.17521 0.35043 0.75000 1.00000
  Tm2 Tm 0.82479 0.64957 0.25000 1.00000
  Sc1 Sc 0.67493 0.34986 0.47802 1.00000
  Sc2 Sc 0.32507 0.65014 0.52198 1.00000
  Sc3 Sc 0.32507 0.65014 0.97802 1.00000
  Sc4 Sc 0.67493 0.34986 0.02198 1.00000
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