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Ac5(LaPr2)2

Alexandria ALEX

Alex-ID: agm003360720 · Space group: Immm (#71)

Basic Information

Formula
Ac5(LaPr2)2
Alex-ID
agm003360720
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
460.60
ų
Cell a
3.7869
Å
Cell b
9.9903
Å
Cell c
13.2953
Å
α angle
112.07
°
β angle
98.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(LaPr2)2
Ac
5.00 · 45.5%
La
2.00 · 18.2%
Pr
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1639
eV/atom
Formation energy
0.1608
eV/atom
Corrected total energy
-47.7643
eV
Raw total energy
-47.7643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

La3Pr5 Ac Pr

Computed at

2022-02-05 07:01:14.553647

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: agm003360720).

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 agm003360720
data_agm003360720
_cell_length_a     3.78686
_cell_length_b     9.99028
_cell_length_c     13.29530
_cell_angle_alpha  112.06804
_cell_angle_beta   98.18753
_cell_angle_gamma  90.00000
_cell_volume       460.59876
_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 0.85317 0.05605 0.70634 1.00000
  Ac2 Ac 0.85317 0.65029 0.70634 1.00000
  Ac3 Ac 0.14683 0.34971 0.29366 1.00000
  Ac4 Ac 0.14683 0.94395 0.29366 1.00000
  Ac5 Ac 0.50000 0.00000 0.00000 1.00000
  La1 La 0.27223 0.27223 0.54447 1.00000
  La2 La 0.72777 0.72777 0.45553 1.00000
  Pr1 Pr 0.00000 0.30653 0.00000 1.00000
  Pr2 Pr 0.59305 0.59305 0.18609 1.00000
  Pr3 Pr 0.00000 0.69347 0.00000 1.00000
  Pr4 Pr 0.40695 0.40695 0.81391 1.00000
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