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Er

Alexandria ALEX

Alex-ID: agm009757348 · Space group: Fm-3m (#225)

Basic Information

Formula
Er
Alex-ID
agm009757348
Elements
1
Sites
11
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
332.82
ų
Cell a
20.2277
Å
Cell b
20.2277
Å
Cell c
3.5121
Å
α angle
74.93
°
β angle
74.93
°
γ angle
13.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er
Er
11.00 · 100.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-49.9851
eV
Raw total energy
-49.9851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6264
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A_940_spg2

Decomposition

Er

Computed at

2024-03-25 08:56:29.260777

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: agm009757348).

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 agm009757348
data_agm009757348
_cell_length_a     20.22774
_cell_length_b     20.22774
_cell_length_c     3.51207
_cell_angle_alpha  74.92542
_cell_angle_beta   74.92542
_cell_angle_gamma  13.88592
_cell_volume       332.81942
_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
  Er1 Er 0.63635 0.63635 0.09170 1.00000
  Er2 Er 0.36365 0.36365 0.90830 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.09090 0.09090 0.72821 1.00000
  Er5 Er 0.27273 0.27273 0.18178 1.00000
  Er6 Er 0.72727 0.72727 0.81822 1.00000
  Er7 Er 0.90910 0.90910 0.27179 1.00000
  Er8 Er 0.54544 0.54544 0.36423 1.00000
  Er9 Er 0.45456 0.45456 0.63577 1.00000
  Er10 Er 0.81819 0.81819 0.54515 1.00000
  Er11 Er 0.18181 0.18181 0.45485 1.00000
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