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Er3(Ga2Tc)2

Alexandria ALEX

Alex-ID: agm005662948 · Space group: C2/m (#12)

Basic Information

Formula
Er3(Ga2Tc)2
Alex-ID
agm005662948
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.82
ų
Cell a
4.0913
Å
Cell b
6.2064
Å
Cell c
8.1435
Å
α angle
108.54
°
β angle
90.00
°
γ angle
109.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(Ga2Tc)2
Er
3.00 · 33.3%
Ga
4.00 · 44.4%
Tc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.4254
eV/atom
Corrected total energy
-50.3664
eV
Raw total energy
-50.3664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_34_spg12

Decomposition

Er2Ga3Tc ErGaTc

Computed at

2023-06-27 01:55:57.532619

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: agm005662948).

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 agm005662948
data_agm005662948
_cell_length_a     4.09126
_cell_length_b     6.20644
_cell_length_c     8.14353
_cell_angle_alpha  108.53836
_cell_angle_beta   89.99997
_cell_angle_gamma  109.24438
_cell_volume       183.82413
_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 0.61627 0.23254 0.69936 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.38373 0.76746 0.30064 1.00000
  Ga1 Ga 0.70948 0.41895 0.08209 1.00000
  Ga2 Ga 0.29052 0.58105 0.91791 1.00000
  Ga3 Ga 0.93096 0.86193 0.60488 1.00000
  Ga4 Ga 0.06904 0.13807 0.39512 1.00000
  Tc1 Tc 0.70518 0.41035 0.39969 1.00000
  Tc2 Tc 0.29482 0.58965 0.60031 1.00000
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