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AcEr5

Alexandria ALEX

Alex-ID: agm005546431 · Space group: C2/m (#12)

Basic Information

Formula
AcEr5
Alex-ID
agm005546431
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.59
ų
Cell a
5.0569
Å
Cell b
6.2042
Å
Cell c
7.1756
Å
α angle
106.33
°
β angle
90.00
°
γ angle
114.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcEr5
Ac
1.00 · 16.7%
Er
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
0.0547
eV/atom
Corrected total energy
-26.5944
eV
Raw total energy
-26.5944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
8.5565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_9_spg12

Decomposition

Er Ac

Computed at

2023-05-29 04:37:21.598724

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: agm005546431).

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 agm005546431
data_agm005546431
_cell_length_a     5.05695
_cell_length_b     6.20420
_cell_length_c     7.17555
_cell_angle_alpha  106.33120
_cell_angle_beta   90.00000
_cell_angle_gamma  114.05053
_cell_volume       195.59490
_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 0.30556 0.61111 0.72222 1.00000
  Er1 Er 0.97666 0.95332 0.06285 1.00000
  Er2 Er 0.30556 0.61111 0.22222 1.00000
  Er3 Er 0.63902 0.27804 0.89567 1.00000
  Er4 Er 0.63445 0.26891 0.38159 1.00000
  Er5 Er 0.97209 0.94417 0.54878 1.00000
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