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Ac6LaPr

Alexandria ALEX

Alex-ID: agm005778761 · Space group: Fmmm (#69)

Basic Information

Formula
Ac6LaPr
Alex-ID
agm005778761
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
344.26
ų
Cell a
6.7938
Å
Cell b
6.7936
Å
Cell c
8.8167
Å
α angle
105.13
°
β angle
105.13
°
γ angle
108.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6LaPr
Ac
6.00 · 75.0%
La
1.00 · 12.5%
Pr
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
0.0268
eV/atom
Corrected total energy
-34.1478
eV
Raw total energy
-34.1478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
17.5662
Total magnetisation
-0.0026
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

LaPr Ac

Computed at

2023-07-24 22:20:30.451390

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: agm005778761).

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 agm005778761
data_agm005778761
_cell_length_a     6.79375
_cell_length_b     6.79364
_cell_length_c     8.81666
_cell_angle_alpha  105.12940
_cell_angle_beta   105.12762
_cell_angle_gamma  108.82468
_cell_volume       344.25642
_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 0.62202 0.12204 0.24409 1.00000
  Ac2 Ac 0.87793 0.37801 0.75593 1.00000
  Ac3 Ac 0.24954 0.24958 0.49917 1.00000
  Ac4 Ac 0.12207 0.62199 0.24407 1.00000
  Ac5 Ac 0.37798 0.87796 0.75591 1.00000
  Ac6 Ac 0.75046 0.75042 0.50083 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
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