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La2TbPr4

Alexandria ALEX

Alex-ID: agm005871978 · Space group: P2/m (#10)

Basic Information

Formula
La2TbPr4
Alex-ID
agm005871978
Elements
3
Sites
14
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
520.97
ų
Cell a
7.1225
Å
Cell b
7.1352
Å
Cell c
10.7192
Å
α angle
90.00
°
β angle
89.99
°
γ angle
106.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbPr4
Pr
8.00 · 57.1%
Tb
2.00 · 14.3%
La
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
0.1766
eV/atom
Corrected total energy
-64.7734
eV
Raw total energy
-64.7734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
21.9206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3072_spg10

Decomposition

LaTb4Pr3 La3Pr5 Pr

Computed at

2023-10-06 16:10:45

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: agm005871978).

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 agm005871978
data_agm005871978
_cell_length_a     7.12248
_cell_length_b     7.13524
_cell_length_c     10.71915
_cell_angle_alpha  90.00308
_cell_angle_beta   89.98774
_cell_angle_gamma  106.99198
_cell_volume       520.97270
_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
  Pr1 Pr 0.26720 0.31273 0.27948 1.00000
  Pr2 Pr 0.72387 0.18907 0.20895 1.00000
  Pr3 Pr 0.27613 0.81093 0.79105 1.00000
  Pr4 Pr 0.73280 0.68727 0.72052 1.00000
  Pr5 Pr 0.73144 0.68648 0.27989 1.00000
  Pr6 Pr 0.72532 0.18988 0.79049 1.00000
  Pr7 Pr 0.27468 0.81012 0.20951 1.00000
  Pr8 Pr 0.26856 0.31352 0.72011 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
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