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La4Tb2Pr2Mg

Alexandria ALEX

Alex-ID: agm004569540 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La4Tb2Pr2Mg
Alex-ID
agm004569540
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
312.23
ų
Cell a
7.0211
Å
Cell b
8.9458
Å
Cell c
5.9796
Å
α angle
110.46
°
β angle
117.39
°
γ angle
79.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb2Pr2Mg
La
4.00 · 44.4%
Tb
2.00 · 22.2%
Pr
2.00 · 22.2%
Mg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
0.0454
eV/atom
Corrected total energy
-39.7285
eV
Raw total energy
-39.7285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
13.5555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_213_spg12

Decomposition

La3Tb4Pr La2Pr LaPrMg2

Computed at

2022-06-19 17:19:29.808495

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: agm004569540).

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 agm004569540
data_agm004569540
_cell_length_a     7.02108
_cell_length_b     8.94578
_cell_length_c     5.97960
_cell_angle_alpha  110.46474
_cell_angle_beta   117.39439
_cell_angle_gamma  79.07946
_cell_volume       312.22651
_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 0.51714 0.87918 0.18089 1.00000
  La2 La 0.69486 0.66723 0.63478 1.00000
  La3 La 0.48286 0.12082 0.81911 1.00000
  La4 La 0.30514 0.33277 0.36522 1.00000
  Tb1 Tb 0.77327 0.46292 0.06449 1.00000
  Tb2 Tb 0.22673 0.53708 0.93551 1.00000
  Pr1 Pr 0.11186 0.78909 0.47087 1.00000
  Pr2 Pr 0.88814 0.21091 0.52913 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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