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Ac5Er6

Alexandria ALEX

Alex-ID: agm008380452 · Space group: P-1 (#2)

Basic Information

Formula
Ac5Er6
Alex-ID
agm008380452
Elements
2
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
403.07
ų
Cell a
6.4227
Å
Cell b
8.3624
Å
Cell c
8.3870
Å
α angle
107.54
°
β angle
105.24
°
γ angle
97.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Er6
Ac
5.00 · 45.5%
Er
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
0.0765
eV/atom
Corrected total energy
-47.0775
eV
Raw total energy
-47.0775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3326
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

A5B6_66_spg12

Decomposition

Er Ac

Computed at

2024-06-24 11:58:02.917413

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: agm008380452).

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 agm008380452
data_agm008380452
_cell_length_a     6.42271
_cell_length_b     8.36240
_cell_length_c     8.38698
_cell_angle_alpha  107.53748
_cell_angle_beta   105.23645
_cell_angle_gamma  97.73743
_cell_volume       403.07445
_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 0.64121 0.22409 0.54472 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Ac3 Ac 0.55151 0.40237 0.18383 1.00000
  Ac4 Ac 0.35879 0.77591 0.45528 1.00000
  Ac5 Ac 0.44849 0.59763 0.81617 1.00000
  Er1 Er 0.09230 0.30385 0.36067 1.00000
  Er2 Er 0.18065 0.12564 0.72832 1.00000
  Er3 Er 0.81935 0.87436 0.27168 1.00000
  Er4 Er 0.90770 0.69615 0.63933 1.00000
  Er5 Er 0.26483 0.95486 0.08393 1.00000
  Er6 Er 0.73517 0.04514 0.91607 1.00000
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