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Er4Tc

Alexandria ALEX

Alex-ID: agm070584635 · Space group: C2/m (#12)

Basic Information

Formula
Er4Tc
Alex-ID
agm070584635
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.29
ų
Cell a
6.2879
Å
Cell b
6.2879
Å
Cell c
12.7142
Å
α angle
68.54
°
β angle
111.46
°
γ angle
144.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Tc
Er
8.00 · 80.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.0907
eV/atom
Corrected total energy
-58.1416
eV
Raw total energy
-58.1416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
10.3797
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4_171_spg12

Decomposition

Er3Tc Er

Computed at

2025-01-01 10:13:39

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: agm070584635).

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 agm070584635
data_agm070584635
_cell_length_a     6.28790
_cell_length_b     6.28790
_cell_length_c     12.71425
_cell_angle_alpha  68.54012
_cell_angle_beta   111.45988
_cell_angle_gamma  144.53540
_cell_volume       269.28937
_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 0.65026 0.34974 0.19354 1.00000
  Er2 Er 0.34974 0.65026 0.80646 1.00000
  Er3 Er 0.00388 0.99612 0.66742 1.00000
  Er4 Er 0.12282 0.87718 0.95060 1.00000
  Er5 Er 0.32027 0.67973 0.42985 1.00000
  Er6 Er 0.67973 0.32027 0.57015 1.00000
  Er7 Er 0.99612 0.00388 0.33258 1.00000
  Er8 Er 0.87718 0.12282 0.04940 1.00000
  Tc1 Tc 0.31984 0.68016 0.19563 1.00000
  Tc2 Tc 0.68016 0.31984 0.80437 1.00000
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