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La3Tb7Pr2

Alexandria ALEX

Alex-ID: agm005607377 · Space group: C2/m (#12)

Basic Information

Formula
La3Tb7Pr2
Alex-ID
agm005607377
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.10
ų
Cell a
3.6440
Å
Cell b
5.8299
Å
Cell c
20.1016
Å
α angle
103.70
°
β angle
95.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb7Pr2
La
3.00 · 25.0%
Tb
7.00 · 58.3%
Pr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
0.0919
eV/atom
Corrected total energy
-55.6738
eV
Raw total energy
-55.6738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
16.8875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_196_spg2

Decomposition

La3Tb4Pr Tb5Pr LaPr

Computed at

2023-06-14 12:08:05.257899

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: agm005607377).

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 agm005607377
data_agm005607377
_cell_length_a     3.64398
_cell_length_b     5.82991
_cell_length_c     20.10162
_cell_angle_alpha  103.69950
_cell_angle_beta   95.17561
_cell_angle_gamma  90.00427
_cell_volume       413.09799
_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 0.00000 1.00000
  La2 La 0.82066 0.86543 0.64057 1.00000
  La3 La 0.17934 0.13457 0.35943 1.00000
  Tb1 Tb 0.27032 0.28400 0.54151 1.00000
  Tb2 Tb 0.72968 0.71600 0.45849 1.00000
  Tb3 Tb 0.41634 0.02209 0.83001 1.00000
  Tb4 Tb 0.00000 0.00000 0.00000 1.00000
  Tb5 Tb 0.58366 0.97791 0.16999 1.00000
  Tb6 Tb 0.06927 0.45137 0.14010 1.00000
  Tb7 Tb 0.93073 0.54863 0.85990 1.00000
  Pr1 Pr 0.35680 0.42588 0.71215 1.00000
  Pr2 Pr 0.64320 0.57412 0.28785 1.00000
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