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Ac2La4PrMg

Alexandria ALEX

Alex-ID: agm004863959 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ac2La4PrMg
Alex-ID
agm004863959
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
298.10
ų
Cell a
6.1750
Å
Cell b
6.1670
Å
Cell c
9.9658
Å
α angle
51.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La4PrMg
Ac
2.00 · 25.0%
La
4.00 · 50.0%
Pr
1.00 · 12.5%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
0.0709
eV/atom
Corrected total energy
-33.7378
eV
Raw total energy
-33.7378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

La2PrMg3 La5Pr Ac

Computed at

2023-01-26 06:56:41.510384

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: agm004863959).

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 agm004863959
data_agm004863959
_cell_length_a     6.17500
_cell_length_b     6.16698
_cell_length_c     9.96582
_cell_angle_alpha  51.76587
_cell_angle_beta   89.99921
_cell_angle_gamma  89.99874
_cell_volume       298.10000
_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 1.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  La1 La 0.00000 0.77023 0.72929 1.00000
  La2 La 0.00000 0.22977 0.27071 1.00000
  La3 La 0.50000 0.72839 0.27145 1.00000
  La4 La 0.49999 0.27161 0.72855 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 1.00000 0.50000 0.50000 1.00000
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