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AcPmEr6

Alexandria ALEX

Alex-ID: agm005809102 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcPmEr6
Alex-ID
agm005809102
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.26
ų
Cell a
5.9716
Å
Cell b
5.9716
Å
Cell c
8.8534
Å
α angle
79.70
°
β angle
79.70
°
γ angle
71.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPmEr6
Ac
1.00 · 12.5%
Pm
1.00 · 12.5%
Er
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4217
eV/atom
Formation energy
0.4171
eV/atom
Corrected total energy
-32.8993
eV
Raw total energy
-32.8993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
15.8306
Total magnetisation
-0.0338
μB

Additional Information

Prototype ID

ABC6_225_spg12

Decomposition

PmEr8 Pm2Er7 Ac

Computed at

2023-07-25 02:00:04.506836

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: agm005809102).

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 agm005809102
data_agm005809102
_cell_length_a     5.97164
_cell_length_b     5.97164
_cell_length_c     8.85342
_cell_angle_alpha  79.69651
_cell_angle_beta   79.69655
_cell_angle_gamma  71.02080
_cell_volume       291.25699
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.47719 0.95574 0.70145 1.00000
  Er2 Er 0.95574 0.47719 0.70145 1.00000
  Er3 Er 0.04426 0.52281 0.29855 1.00000
  Er4 Er 0.52281 0.04426 0.29855 1.00000
  Er5 Er 0.62257 0.62257 0.08117 1.00000
  Er6 Er 0.37743 0.37743 0.91883 1.00000
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