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Ac4Ce3Pr4

Alexandria ALEX

Alex-ID: agm009754263 · Space group: Immm (#71)

Basic Information

Formula
Ac4Ce3Pr4
Alex-ID
agm009754263
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
418.52
ų
Cell a
18.9432
Å
Cell b
18.9432
Å
Cell c
3.7500
Å
α angle
84.45
°
β angle
84.45
°
γ angle
18.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Ce3Pr4
Ac
4.00 · 36.4%
Ce
3.00 · 27.3%
Pr
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
0.1309
eV/atom
Corrected total energy
-51.9317
eV
Raw total energy
-51.9317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
26.8767
Total magnetisation
3.2798
μB

Additional Information

Prototype ID

A3B4C4_32_spg44

Decomposition

Ac Ce Pr

Computed at

2024-06-04 04:13:02.661656

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: agm009754263).

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 agm009754263
data_agm009754263
_cell_length_a     18.94325
_cell_length_b     18.94325
_cell_length_c     3.75003
_cell_angle_alpha  84.44953
_cell_angle_beta   84.44953
_cell_angle_gamma  18.21077
_cell_volume       418.52239
_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 0.55103 0.55103 0.44657 1.00000
  Ac2 Ac 0.44897 0.44897 0.55343 1.00000
  Ac3 Ac 0.82308 0.82308 0.67796 1.00000
  Ac4 Ac 0.17692 0.17692 0.32204 1.00000
  Ce1 Ce 0.64315 0.64315 0.85378 1.00000
  Ce2 Ce 0.35685 0.35685 0.14622 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.09131 0.09131 0.90631 1.00000
  Pr2 Pr 0.26883 0.26883 0.73177 1.00000
  Pr3 Pr 0.73117 0.73117 0.26823 1.00000
  Pr4 Pr 0.90869 0.90869 0.09369 1.00000
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