Navigation

HEAS Data Platform · Materials Science Database

Ac4Pr3Er4

Alexandria ALEX

Alex-ID: agm005704524 · Space group: Imm2 (#44)

Basic Information

Formula
Ac4Pr3Er4
Alex-ID
agm005704524
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
410.42
ų
Cell a
3.7176
Å
Cell b
5.9062
Å
Cell c
19.0089
Å
α angle
98.92
°
β angle
95.43
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pr3Er4
Ac
4.00 · 36.4%
Pr
3.00 · 27.3%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
0.0505
eV/atom
Corrected total energy
-48.4817
eV
Raw total energy
-48.4817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_214_spg2

Decomposition

Pr2Er7 Ac Pr

Computed at

2023-07-02 02:02:21.228822

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: agm005704524).

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 agm005704524
data_agm005704524
_cell_length_a     3.71759
_cell_length_b     5.90616
_cell_length_c     19.00892
_cell_angle_alpha  98.92453
_cell_angle_beta   95.43419
_cell_angle_gamma  90.01622
_cell_volume       410.41874
_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 0.63463 0.08874 0.17743 1.00000
  Ac2 Ac 0.32541 0.27959 0.55882 1.00000
  Ac3 Ac 0.76849 0.72165 0.44381 1.00000
  Ac4 Ac 0.44633 0.90418 0.80858 1.00000
  Pr1 Pr 0.18101 0.63423 0.26806 1.00000
  Pr2 Pr 0.91493 0.37061 0.74172 1.00000
  Pr3 Pr 0.03816 0.99463 0.98883 1.00000
  Er1 Er 0.08853 0.54323 0.08642 1.00000
  Er2 Er 0.50975 0.46360 0.92671 1.00000
  Er3 Er 0.86488 0.81992 0.64002 1.00000
  Er4 Er 0.22773 0.17976 0.35959 1.00000
Get direct link