Ac(PrEr)3

Alexandria ALEX

Alex-ID: agm005879367 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula

Ac(PrEr)3

Alex-ID

agm005879367

Elements

Sites

Space group

R3m (#160)

Crystal system

trigonal

Volume

1,005.12

Å³

Cell a

13.1509

Cell b

6.9251

Cell c

13.1503

α angle

100.11

β angle

116.99

γ angle

100.11

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ac(PrEr)3

4.00 · 14.3%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.1290

eV/atom

Formation energy

0.1274

eV/atom

Corrected total energy

-125.0269

Raw total energy

-125.0269

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0002

DOS at Fermi level

38.6565

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

AB3C3_792_spg160

Decomposition

Pr2Er7 Ac Pr

Computed at

2023-08-06 19:47:23.852167

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: agm005879367).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005879367
data_agm005879367
_cell_length_a     13.15090
_cell_length_b     6.92506
_cell_length_c     13.15033
_cell_angle_alpha  100.11403
_cell_angle_beta   116.99010
_cell_angle_gamma  100.11208
_cell_volume       1005.12455
_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 0.00015 0.58948 0.00014 1.00000
  Ac2 Ac 0.18523 0.17131 0.18507 1.00000
  Ac3 Ac 0.81511 0.98568 0.00005 1.00000
  Ac4 Ac 0.00022 0.98621 0.81510 1.00000
  Pr1 Pr 0.27371 0.72294 0.27373 1.00000
  Pr2 Pr 0.72637 0.44863 0.99993 1.00000
  Pr3 Pr 0.52619 0.55305 0.26265 1.00000
  Pr4 Pr 0.47377 0.02667 0.73651 1.00000
  Pr5 Pr 0.46162 0.22189 0.46170 1.00000
  Pr6 Pr 0.53846 0.76028 0.99997 1.00000
  Pr7 Pr 0.99990 0.76027 0.53839 1.00000
  Pr8 Pr 0.26257 0.55303 0.52611 1.00000
  Pr9 Pr 0.73725 0.29028 0.26343 1.00000
  Pr10 Pr 0.26340 0.29032 0.73722 1.00000
  Pr11 Pr 0.73653 0.02682 0.47385 1.00000
  Pr12 Pr 0.99991 0.44902 0.72637 1.00000
  Er1 Er 0.52854 0.77253 0.52859 1.00000
  Er2 Er 0.47134 0.24403 0.99993 1.00000
  Er3 Er 0.99995 0.48013 0.26584 1.00000
  Er4 Er 0.18144 0.99498 0.43883 1.00000
  Er5 Er 0.81837 0.81319 0.25733 1.00000
  Er6 Er 0.73417 0.21448 0.73421 1.00000
  Er7 Er 0.26594 0.48058 0.99998 1.00000
  Er8 Er 0.43904 0.99506 0.18168 1.00000
  Er9 Er 0.56094 0.55578 0.74265 1.00000
  Er10 Er 0.99989 0.24403 0.47138 1.00000
  Er11 Er 0.25731 0.81327 0.81827 1.00000
  Er12 Er 0.74265 0.55603 0.56110 1.00000

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