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LaTb(Pr2Tm)2

Alexandria ALEX

Alex-ID: agm004771395 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaTb(Pr2Tm)2
Alex-ID
agm004771395
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.95
ų
Cell a
5.1744
Å
Cell b
6.2949
Å
Cell c
9.6396
Å
α angle
89.39
°
β angle
74.43
°
γ angle
65.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb(Pr2Tm)2
La
1.00 · 12.5%
Tb
1.00 · 12.5%
Pr
4.00 · 50.0%
Tm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
0.0241
eV/atom
Corrected total energy
-37.4454
eV
Raw total energy
-37.4454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0420
eV
DOS at Fermi level
12.0500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_445_spg12

Decomposition

LaTb4Pr3 La3Pr5 TbTm5 Pr

Computed at

2022-07-16 19:13:33.067569

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: agm004771395).

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 agm004771395
data_agm004771395
_cell_length_a     5.17437
_cell_length_b     6.29486
_cell_length_c     9.63955
_cell_angle_alpha  89.39290
_cell_angle_beta   74.43137
_cell_angle_gamma  65.73236
_cell_volume       273.94888
_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 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.12461 0.12386 0.62692 1.00000
  Pr2 Pr 0.37498 0.37406 0.87599 1.00000
  Pr3 Pr 0.87539 0.87614 0.37308 1.00000
  Pr4 Pr 0.62502 0.62594 0.12401 1.00000
  Tm1 Tm 0.74699 0.75274 0.75328 1.00000
  Tm2 Tm 0.25301 0.24726 0.24672 1.00000
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