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LaTb4Pr2Sc

Alexandria ALEX

Alex-ID: agm004862820 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaTb4Pr2Sc
Alex-ID
agm004862820
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
261.81
ų
Cell a
5.9117
Å
Cell b
5.9061
Å
Cell c
9.5443
Å
α angle
51.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb4Pr2Sc
La
1.00 · 12.5%
Tb
4.00 · 50.0%
Pr
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
0.1322
eV/atom
Corrected total energy
-38.2985
eV
Raw total energy
-38.2985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
17.6272
Total magnetisation
0.0058
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

LaTb4Pr3 Tb5Pr Sc LaPr

Computed at

2023-01-29 04:18:17.608618

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: agm004862820).

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 agm004862820
data_agm004862820
_cell_length_a     5.91168
_cell_length_b     5.90608
_cell_length_c     9.54427
_cell_angle_alpha  51.78281
_cell_angle_beta   89.99955
_cell_angle_gamma  89.99955
_cell_volume       261.81474
_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
  La1 La 0.50000 0.50000 1.00000 1.00000
  Tb1 Tb 0.00000 0.76241 0.73702 1.00000
  Tb2 Tb 1.00000 0.23759 0.26298 1.00000
  Tb3 Tb 0.50000 0.73703 0.26287 1.00000
  Tb4 Tb 0.50000 0.26297 0.73713 1.00000
  Pr1 Pr 0.00000 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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