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Ac2(PrEr2)3

Alexandria ALEX

Alex-ID: agm005606950 · Space group: C2/m (#12)

Basic Information

Formula
Ac2(PrEr2)3
Alex-ID
agm005606950
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.38
ų
Cell a
6.2637
Å
Cell b
6.2679
Å
Cell c
11.9862
Å
α angle
85.00
°
β angle
79.96
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(PrEr2)3
Ac
2.00 · 18.2%
Pr
3.00 · 27.3%
Er
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1940
eV/atom
Formation energy
0.1920
eV/atom
Corrected total energy
-47.8333
eV
Raw total energy
-47.8333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6990
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

Pr2Er7 Ac Pr

Computed at

2023-06-14 17:46:37.797963

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: agm005606950).

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 agm005606950
data_agm005606950
_cell_length_a     6.26372
_cell_length_b     6.26789
_cell_length_c     11.98617
_cell_angle_alpha  85.00129
_cell_angle_beta   79.95728
_cell_angle_gamma  60.02199
_cell_volume       401.37919
_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 0.16682 0.66635 0.50000 1.00000
  Ac2 Ac 0.83318 0.33365 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.33527 0.32946 1.00000 1.00000
  Pr3 Pr 0.66473 0.67054 0.00000 1.00000
  Er1 Er 0.41423 0.66777 0.75653 1.00000
  Er2 Er 0.74633 0.00000 0.75664 1.00000
  Er3 Er 0.08200 0.33223 0.75653 1.00000
  Er4 Er 0.25367 1.00000 0.24336 1.00000
  Er5 Er 0.58577 0.33223 0.24347 1.00000
  Er6 Er 0.91800 0.66777 0.24347 1.00000
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