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Ac6Pr2Er3

Alexandria ALEX

Alex-ID: agm005606931 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac6Pr2Er3
Alex-ID
agm005606931
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
451.48
ų
Cell a
6.6241
Å
Cell b
6.6043
Å
Cell c
12.1116
Å
α angle
85.02
°
β angle
80.03
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Pr2Er3
Ac
6.00 · 54.5%
Pr
2.00 · 18.2%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1897
eV/atom
Formation energy
0.1887
eV/atom
Corrected total energy
-45.8309
eV
Raw total energy
-45.8309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8633
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

Pr2Er7 Ac Pr

Computed at

2023-06-12 19:47:24.462243

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: agm005606931).

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 agm005606931
data_agm005606931
_cell_length_a     6.62408
_cell_length_b     6.60430
_cell_length_c     12.11156
_cell_angle_alpha  85.02006
_cell_angle_beta   80.03216
_cell_angle_gamma  59.90089
_cell_volume       451.48411
_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 0.41230 0.66786 0.75325 1.00000
  Ac2 Ac 0.74412 0.00000 0.74944 1.00000
  Ac3 Ac 0.08017 0.33214 0.75325 1.00000
  Ac4 Ac 0.25588 1.00000 0.25056 1.00000
  Ac5 Ac 0.58770 0.33214 0.24675 1.00000
  Ac6 Ac 0.91983 0.66786 0.24675 1.00000
  Pr1 Pr 0.16945 0.66111 0.50000 1.00000
  Pr2 Pr 0.83056 0.33889 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.33425 0.33150 0.00000 1.00000
  Er3 Er 0.66575 0.66850 1.00000 1.00000
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