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Er8Al2Tc

Alexandria ALEX

Alex-ID: agm003533780 · Space group: C2/m (#12)

Basic Information

Formula
Er8Al2Tc
Alex-ID
agm003533780
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.82
ų
Cell a
5.2671
Å
Cell b
6.8791
Å
Cell c
8.9187
Å
α angle
110.71
°
β angle
107.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Al2Tc
Er
8.00 · 72.7%
Al
2.00 · 18.2%
Tc
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.1723
eV/atom
Corrected total energy
-56.2547
eV
Raw total energy
-56.2547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Er3Tc Er2Al Er

Computed at

2022-03-13 16:13:59.350245

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: agm003533780).

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 agm003533780
data_agm003533780
_cell_length_a     5.26709
_cell_length_b     6.87905
_cell_length_c     8.91875
_cell_angle_alpha  110.70565
_cell_angle_beta   107.17443
_cell_angle_gamma  90.00000
_cell_volume       286.82068
_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 0.39706 0.58417 0.79412 1.00000
  Er2 Er 0.64946 0.92791 0.29892 1.00000
  Er3 Er 0.80459 0.73977 0.60919 1.00000
  Er4 Er 0.98594 0.22367 0.97187 1.00000
  Er5 Er 0.19541 0.26023 0.39081 1.00000
  Er6 Er 0.35054 0.07209 0.70108 1.00000
  Er7 Er 0.60294 0.41583 0.20588 1.00000
  Er8 Er 0.01407 0.77633 0.02813 1.00000
  Al1 Al 0.81784 0.31228 0.63569 1.00000
  Al2 Al 0.18216 0.68772 0.36431 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
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