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Ac(LaPr)2

Alexandria ALEX

Alex-ID: agm034264431 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac(LaPr)2
Alex-ID
agm034264431
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
190.67
ų
Cell a
13.4503
Å
Cell b
13.4503
Å
Cell c
13.4503
Å
α angle
163.74
°
β angle
163.74
°
γ angle
23.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(LaPr)2
Ac
1.00 · 20.0%
La
2.00 · 40.0%
Pr
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-23.4264
eV
Raw total energy
-23.4264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_518_spg71

Decomposition

LaPr Ac

Computed at

2025-04-14 11:34:16

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: agm034264431).

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 agm034264431
data_agm034264431
_cell_length_a     13.45031
_cell_length_b     13.45031
_cell_length_c     13.45031
_cell_angle_alpha  163.74237
_cell_angle_beta   163.74237
_cell_angle_gamma  23.07025
_cell_volume       190.67289
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.79790 0.79790 0.00000 1.00000
  La2 La 0.20210 0.20210 0.00000 1.00000
  Pr1 Pr 0.60361 0.60361 0.00000 1.00000
  Pr2 Pr 0.39639 0.39639 0.00000 1.00000
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