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Tb2Nd(HoSc)2

Alexandria ALEX

Alex-ID: agm017177461 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nd(HoSc)2
Alex-ID
agm017177461
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.20
ų
Cell a
8.3093
Å
Cell b
8.3093
Å
Cell c
8.5063
Å
α angle
61.89
°
β angle
118.11
°
γ angle
155.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd(HoSc)2
Tb
2.00 · 28.6%
Nd
1.00 · 14.3%
Ho
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-35.6230
eV
Raw total energy
-35.6230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Tb2Ho TbNdHo4 Tb2Nd3Ho Tb2HoSc5

Computed at

2025-06-27 08:24:57

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: agm017177461).

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 agm017177461
data_agm017177461
_cell_length_a     8.30932
_cell_length_b     8.30932
_cell_length_c     8.50632
_cell_angle_alpha  61.89306
_cell_angle_beta   118.10694
_cell_angle_gamma  155.89475
_cell_volume       210.20026
_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 0.70489 0.29511 0.79601 1.00000
  Tb2 Tb 0.29511 0.70489 0.20399 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.63642 0.36358 0.32221 1.00000
  Ho2 Ho 0.36358 0.63642 0.67779 1.00000
  Sc1 Sc 0.07038 0.92962 0.93464 1.00000
  Sc2 Sc 0.92962 0.07038 0.06536 1.00000
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