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ErReTc2

Alexandria ALEX

Alex-ID: agm005683316 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
ErReTc2
Alex-ID
agm005683316
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
379.41
ų
Cell a
9.1706
Å
Cell b
9.1743
Å
Cell c
6.6718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErReTc2
Er
4.00 · 25.0%
Re
4.00 · 25.0%
Tc
8.00 · 50.0%

Energy & Stability

Energy above hull
1.0766
eV/atom
Formation energy
0.8894
eV/atom
Corrected total energy
-136.7419
eV
Raw total energy
-136.7419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.3469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9009_spg74

Decomposition

Er2Re3Tc Tc ErTc2

Computed at

2023-07-13 17:00:41.650014

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: agm005683316).

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 agm005683316
data_agm005683316
_cell_length_a     9.17060
_cell_length_b     9.17434
_cell_length_c     6.67180
_cell_angle_alpha  89.99961
_cell_angle_beta   90.00039
_cell_angle_gamma  137.47406
_cell_volume       379.41411
_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 0.00000 0.25000 0.62507 1.00000
  Er2 Er 0.50000 0.75000 0.12435 1.00000
  Er3 Er 1.00000 0.75000 0.37493 1.00000
  Er4 Er 0.50000 0.25000 0.87565 1.00000
  Re1 Re 0.50000 0.75000 0.62428 1.00000
  Re2 Re 0.50000 0.25000 0.37572 1.00000
  Re3 Re 1.00000 0.25000 0.12519 1.00000
  Re4 Re 0.00000 0.75000 0.87481 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  Tc3 Tc 0.24942 0.74932 0.74939 1.00000
  Tc4 Tc 0.75058 0.25068 0.25061 1.00000
  Tc5 Tc 0.75058 0.75068 0.74939 1.00000
  Tc6 Tc 0.24942 0.24932 0.25061 1.00000
  Tc7 Tc 0.00000 0.50000 0.00000 1.00000
  Tc8 Tc 0.50000 0.00000 0.50000 1.00000
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