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LaTm2ThSc4

Alexandria ALEX

Alex-ID: agm004862828 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaTm2ThSc4
Alex-ID
agm004862828
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
226.15
ų
Cell a
5.0272
Å
Cell b
5.0339
Å
Cell c
10.2565
Å
α angle
60.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTm2ThSc4
La
1.00 · 12.5%
Tm
2.00 · 25.0%
Th
1.00 · 12.5%
Sc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
0.0505
eV/atom
Corrected total energy
-46.2151
eV
Raw total energy
-46.2151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1200
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

La7Tm Tm(ThSc3)2 LaTm2 Sc

Computed at

2022-07-19 21:17:16.569664

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: agm004862828).

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 agm004862828
data_agm004862828
_cell_length_a     5.02719
_cell_length_b     5.03393
_cell_length_c     10.25647
_cell_angle_alpha  60.60924
_cell_angle_beta   89.99958
_cell_angle_gamma  89.99959
_cell_volume       226.14872
_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
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.00000 0.75522 0.74510 1.00000
  Sc2 Sc 1.00000 0.24478 0.25490 1.00000
  Sc3 Sc 0.50000 0.74551 0.25478 1.00000
  Sc4 Sc 0.50000 0.25449 0.74521 1.00000
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