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La4TbPr2Mg

Alexandria ALEX

Alex-ID: agm004863979 · Space group: P4/mmm (#123)

Basic Information

Formula
La4TbPr2Mg
Alex-ID
agm004863979
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
275.76
ų
Cell a
5.1633
Å
Cell b
5.1702
Å
Cell c
11.5521
Å
α angle
63.41
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TbPr2Mg
La
4.00 · 50.0%
Tb
1.00 · 12.5%
Pr
2.00 · 25.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.0007
eV/atom
Corrected total energy
-35.5105
eV
Raw total energy
-35.5105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

La5Pr La3Tb4Pr La2Pr LaPrMg2

Computed at

2023-01-26 07:20:15.344849

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: agm004863979).

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 agm004863979
data_agm004863979
_cell_length_a     5.16333
_cell_length_b     5.17016
_cell_length_c     11.55208
_cell_angle_alpha  63.40808
_cell_angle_beta   90.01029
_cell_angle_gamma  89.99191
_cell_volume       275.76389
_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 0.74764 0.75305 1.00000
  La2 La 1.00000 0.25236 0.24695 1.00000
  La3 La 0.50000 0.75229 0.24723 1.00000
  La4 La 0.50000 0.24770 0.75277 1.00000
  Tb1 Tb 1.00000 0.49999 0.50000 1.00000
  Pr1 Pr 0.00000 0.00001 1.00000 1.00000
  Pr2 Pr 0.50000 0.99999 0.50001 1.00000
  Mg1 Mg 0.50000 0.50001 0.99999 1.00000
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