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AcLa3Pr8

Alexandria ALEX

Alex-ID: agm006009529 · Space group: Immm (#71)

Basic Information

Formula
AcLa3Pr8
Alex-ID
agm006009529
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
477.28
ų
Cell a
9.1002
Å
Cell b
9.1002
Å
Cell c
9.1002
Å
α angle
98.06
°
β angle
137.12
°
γ angle
97.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa3Pr8
Ac
1.00 · 8.3%
La
3.00 · 25.0%
Pr
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2704
eV/atom
Formation energy
0.2662
eV/atom
Corrected total energy
-53.9682
eV
Raw total energy
-53.9682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
16.1329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

La3Pr5 Ac Pr

Computed at

2023-09-08 05:57:54.475847

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: agm006009529).

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 agm006009529
data_agm006009529
_cell_length_a     9.10020
_cell_length_b     9.10019
_cell_length_c     9.10020
_cell_angle_alpha  98.06383
_cell_angle_beta   137.12467
_cell_angle_gamma  97.28978
_cell_volume       477.27712
_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 1.00000 0.00000 1.00000 1.00000
  La1 La 0.50000 0.74195 0.24195 1.00000
  La2 La 0.50000 0.25805 0.75805 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50254 0.26143 0.24148 1.00000
  Pr2 Pr 0.49746 0.73894 0.75890 1.00000
  Pr3 Pr 0.98005 0.73857 0.24110 1.00000
  Pr4 Pr 0.01995 0.26106 0.75852 1.00000
  Pr5 Pr 0.17551 0.42788 0.25249 1.00000
  Pr6 Pr 0.82449 0.07698 0.25237 1.00000
  Pr7 Pr 0.82461 0.57212 0.74763 1.00000
  Pr8 Pr 0.17539 0.92302 0.74751 1.00000
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