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Ac5La3Pr2

Alexandria ALEX

Alex-ID: agm005627488 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ac5La3Pr2
Alex-ID
agm005627488
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
820.20
ų
Cell a
9.5636
Å
Cell b
9.5757
Å
Cell c
11.8732
Å
α angle
119.71
°
β angle
119.69
°
γ angle
76.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5La3Pr2
Ac
10.00 · 50.0%
La
6.00 · 30.0%
Pr
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
0.1409
eV/atom
Corrected total energy
-86.9665
eV
Raw total energy
-86.9665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
36.6052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

LaPr La2Pr Ac

Computed at

2023-06-24 20:42:27.109072

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: agm005627488).

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 agm005627488
data_agm005627488
_cell_length_a     9.56358
_cell_length_b     9.57571
_cell_length_c     11.87323
_cell_angle_alpha  119.71457
_cell_angle_beta   119.68860
_cell_angle_gamma  76.73192
_cell_volume       820.20091
_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 0.27729 0.52729 0.05458 1.00000
  Ac2 Ac 0.72271 0.47271 0.94542 1.00000
  Ac3 Ac 0.02637 0.77637 0.55274 1.00000
  Ac4 Ac 0.52490 0.27490 0.54981 1.00000
  Ac5 Ac 0.97363 0.22363 0.44726 1.00000
  Ac6 Ac 0.47510 0.72510 0.45019 1.00000
  Ac7 Ac 0.88449 0.63182 0.76371 1.00000
  Ac8 Ac 0.11551 0.36818 0.23629 1.00000
  Ac9 Ac 0.37922 0.13189 0.76371 1.00000
  Ac10 Ac 0.62078 0.86811 0.23629 1.00000
  La1 La 0.21784 0.96784 0.93568 1.00000
  La2 La 0.78216 0.03216 0.06432 1.00000
  La3 La 0.72077 0.46936 0.24680 1.00000
  La4 La 0.27923 0.53064 0.75320 1.00000
  La5 La 0.02603 0.77744 0.24680 1.00000
  La6 La 0.97397 0.22256 0.75320 1.00000
  Pr1 Pr 0.77337 0.02183 0.76513 1.00000
  Pr2 Pr 0.22663 0.97817 0.23487 1.00000
  Pr3 Pr 0.49176 0.74330 0.76513 1.00000
  Pr4 Pr 0.50824 0.25670 0.23487 1.00000
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