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LaTb2PrTm5

Alexandria ALEX

Alex-ID: agm005164992 · Space group: I4/mcm (#140)

Basic Information

Formula
LaTb2PrTm5
Alex-ID
agm005164992
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
583.00
ų
Cell a
8.7482
Å
Cell b
8.7482
Å
Cell c
9.8131
Å
α angle
116.47
°
β angle
116.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2PrTm5
La
2.00 · 11.1%
Tb
4.00 · 22.2%
Pr
2.00 · 11.1%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2723
eV/atom
Formation energy
0.2658
eV/atom
Corrected total energy
-77.8828
eV
Raw total energy
-77.8828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.2890
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

La3Tb4Pr LaPr TbTm5 Tb5Pr

Computed at

2023-01-08 07:49:50.398493

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: agm005164992).

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 agm005164992
data_agm005164992
_cell_length_a     8.74822
_cell_length_b     8.74822
_cell_length_c     9.81311
_cell_angle_alpha  116.47081
_cell_angle_beta   116.47081
_cell_angle_gamma  90.00000
_cell_volume       583.00326
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Tb1 Tb 0.11619 0.38381 0.00000 1.00000
  Tb2 Tb 0.61619 0.11619 1.00000 1.00000
  Tb3 Tb 0.38381 0.88381 0.00000 1.00000
  Tb4 Tb 0.88381 0.61619 0.00000 1.00000
  Pr1 Pr 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.92721 0.42721 0.26410 1.00000
  Tm2 Tm 0.66311 0.16311 0.73590 1.00000
  Tm3 Tm 0.07279 0.57279 0.73590 1.00000
  Tm4 Tm 0.16311 0.07279 0.73590 1.00000
  Tm5 Tm 0.57279 0.66311 0.73590 1.00000
  Tm6 Tm 0.83689 0.92721 0.26410 1.00000
  Tm7 Tm 0.42721 0.33689 0.26410 1.00000
  Tm8 Tm 0.33689 0.83689 0.26410 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
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