Navigation

HEAS Data Platform · Materials Science Database

Tb4Nd2TmSc

Alexandria ALEX

Alex-ID: agm004862991 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb4Nd2TmSc
Alex-ID
agm004862991
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
252.08
ų
Cell a
5.0230
Å
Cell b
5.0233
Å
Cell c
11.1828
Å
α angle
63.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd2TmSc
Tb
4.00 · 50.0%
Nd
2.00 · 25.0%
Tm
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
0.0356
eV/atom
Corrected total energy
-38.5921
eV
Raw total energy
-38.5921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
11.9071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Tb5Tm4 Tb5Nd3 Sc TbTm5

Computed at

2023-01-29 04:32:07.501077

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: agm004862991).

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 agm004862991
data_agm004862991
_cell_length_a     5.02301
_cell_length_b     5.02334
_cell_length_c     11.18282
_cell_angle_alpha  63.29948
_cell_angle_beta   89.99977
_cell_angle_gamma  89.99980
_cell_volume       252.07972
_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 0.74643 0.75353 1.00000
  Tb2 Tb 1.00000 0.25357 0.24647 1.00000
  Tb3 Tb 0.50000 0.75412 0.24595 1.00000
  Tb4 Tb 0.50000 0.24588 0.75405 1.00000
  Nd1 Nd 0.00000 0.00000 1.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 1.00000 1.00000
Get direct link