Navigation

HEAS Data Platform · Materials Science Database

Ac4Pr3Y4

Alexandria ALEX

Alex-ID: agm005703236 · Space group: Amm2 (#38)

Basic Information

Formula
Ac4Pr3Y4
Alex-ID
agm005703236
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
415.57
ų
Cell a
3.7253
Å
Cell b
5.8536
Å
Cell c
19.2793
Å
α angle
98.71
°
β angle
89.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pr3Y4
Ac
4.00 · 36.4%
Pr
3.00 · 27.3%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
0.0527
eV/atom
Corrected total energy
-56.0578
eV
Raw total energy
-56.0578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_110_spg12

Decomposition

PrY2 Ac Pr

Computed at

2023-07-02 04:37:49.362990

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: agm005703236).

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 agm005703236
data_agm005703236
_cell_length_a     3.72534
_cell_length_b     5.85364
_cell_length_c     19.27932
_cell_angle_alpha  98.71254
_cell_angle_beta   89.96451
_cell_angle_gamma  90.00071
_cell_volume       415.56890
_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 0.72776 0.09000 0.18009 1.00000
  Ac2 Ac 0.22658 0.27794 0.55509 1.00000
  Ac3 Ac 0.72635 0.72141 0.44282 1.00000
  Ac4 Ac 0.22649 0.90685 0.81439 1.00000
  Pr1 Pr 0.22730 0.63421 0.26797 1.00000
  Pr2 Pr 0.72618 0.36541 0.73130 1.00000
  Pr3 Pr 0.22934 0.00086 0.00162 1.00000
  Y1 Y 0.22832 0.54256 0.08573 1.00000
  Y2 Y 0.72891 0.46171 0.92281 1.00000
  Y3 Y 0.72658 0.81960 0.63897 1.00000
  Y4 Y 0.22606 0.17960 0.35922 1.00000
Get direct link