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Ca4AcPr2Al

Alexandria ALEX

Alex-ID: agm013003179 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca4AcPr2Al
Alex-ID
agm013003179
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
288.55
ų
Cell a
5.0653
Å
Cell b
5.0653
Å
Cell c
11.2462
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4AcPr2Al
Ca
4.00 · 50.0%
Ac
1.00 · 12.5%
Pr
2.00 · 25.0%
Al
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
0.0462
eV/atom
Corrected total energy
-25.0605
eV
Raw total energy
-25.0605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
8.8885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_452_spg10

Decomposition

CaPrAl Ca Pr Ac

Computed at

2024-06-24 11:53:09.254744

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: agm013003179).

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 agm013003179
data_agm013003179
_cell_length_a     5.06534
_cell_length_b     5.06534
_cell_length_c     11.24619
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.55051
_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
  Ca1 Ca 0.50000 0.00000 0.25871 1.00000
  Ca2 Ca 0.50000 0.00000 0.74129 1.00000
  Ca3 Ca 0.00000 0.50000 0.25871 1.00000
  Ca4 Ca 0.00000 0.50000 0.74129 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
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