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La4TbPrTm2

Alexandria ALEX

Alex-ID: agm004771393 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4TbPrTm2
Alex-ID
agm004771393
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
277.79
ų
Cell a
5.9740
Å
Cell b
9.8071
Å
Cell c
5.9806
Å
α angle
52.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TbPrTm2
La
4.00 · 50.0%
Tb
1.00 · 12.5%
Pr
1.00 · 12.5%
Tm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
0.0820
eV/atom
Corrected total energy
-37.4128
eV
Raw total energy
-37.4128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
12.9121
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

La5Pr La3Tb4Pr LaTm2 La2Pr

Computed at

2022-07-16 18:18:49.832864

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: agm004771393).

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 agm004771393
data_agm004771393
_cell_length_a     5.97397
_cell_length_b     9.80710
_cell_length_c     5.98057
_cell_angle_alpha  52.44803
_cell_angle_beta   89.99957
_cell_angle_gamma  89.99952
_cell_volume       277.78600
_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 0.76223 0.73698 1.00000
  La2 La 1.00000 0.23777 0.26302 1.00000
  La3 La 0.50000 0.76141 0.23851 1.00000
  La4 La 0.50000 0.23859 0.76149 1.00000
  Tb1 Tb 0.00000 0.49999 0.50000 1.00000
  Pr1 Pr 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
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