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Ac3La4Pr5

Alexandria ALEX

Alex-ID: agm005696475 · Space group: P-1 (#2)

Basic Information

Formula
Ac3La4Pr5
Alex-ID
agm005696475
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
463.65
ų
Cell a
7.6122
Å
Cell b
10.0527
Å
Cell c
13.6838
Å
α angle
137.44
°
β angle
56.00
°
γ angle
139.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3La4Pr5
Ac
3.00 · 25.0%
La
4.00 · 33.3%
Pr
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
0.0241
eV/atom
Corrected total energy
-55.6661
eV
Raw total energy
-55.6661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
21.7962
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

LaPr La3Pr5 Ac

Computed at

2023-06-30 23:54:12.121527

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: agm005696475).

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 agm005696475
data_agm005696475
_cell_length_a     7.61218
_cell_length_b     10.05268
_cell_length_c     13.68377
_cell_angle_alpha  137.44145
_cell_angle_beta   56.00137
_cell_angle_gamma  139.10415
_cell_volume       463.65038
_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
  Ac1 Ac 0.75230 0.50009 0.50061 1.00000
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Ac3 Ac 0.24770 0.49991 0.49939 1.00000
  La1 La 0.08578 0.17101 0.83708 1.00000
  La2 La 0.82961 0.66842 0.83846 1.00000
  La3 La 0.17039 0.33158 0.16154 1.00000
  La4 La 0.91422 0.82899 0.16292 1.00000
  Pr1 Pr 0.33427 0.67243 0.83834 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.58130 0.16876 0.83621 1.00000
  Pr4 Pr 0.41870 0.83124 0.16379 1.00000
  Pr5 Pr 0.66573 0.32757 0.16166 1.00000
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