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La4TbTm2Sc

Alexandria ALEX

Alex-ID: agm004862835 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4TbTm2Sc
Alex-ID
agm004862835
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
262.94
ų
Cell a
5.2238
Å
Cell b
5.2145
Å
Cell c
10.9706
Å
α angle
61.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TbTm2Sc
La
4.00 · 50.0%
Tb
1.00 · 12.5%
Tm
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
0.0330
eV/atom
Corrected total energy
-39.3524
eV
Raw total energy
-39.3524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.7256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

LaTb La5Tb Sc LaTm2

Computed at

2023-01-29 04:11:26.770014

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: agm004862835).

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 agm004862835
data_agm004862835
_cell_length_a     5.22375
_cell_length_b     5.21445
_cell_length_c     10.97061
_cell_angle_alpha  61.63068
_cell_angle_beta   89.99982
_cell_angle_gamma  89.99983
_cell_volume       262.94026
_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 0.00000 0.75552 0.74426 1.00000
  La2 La 1.00000 0.24448 0.25574 1.00000
  La3 La 0.50000 0.74373 0.25590 1.00000
  La4 La 0.50000 0.25627 0.74410 1.00000
  Tb1 Tb 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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