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ErThRe4

Alexandria ALEX

Alex-ID: agm005286606 · Space group: P-3m1 (#164)

Basic Information

Formula
ErThRe4
Alex-ID
agm005286606
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
230.35
ų
Cell a
5.4011
Å
Cell b
5.4011
Å
Cell c
9.1179
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErThRe4
Er
2.00 · 16.7%
Th
2.00 · 16.7%
Re
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.1691
eV/atom
Corrected total energy
-125.5848
eV
Raw total energy
-125.5848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
12.8608
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_161_spg164

Decomposition

ThRe2 ErRe2

Computed at

2023-04-21 13:43:01.555061

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: agm005286606).

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 agm005286606
data_agm005286606
_cell_length_a     5.40106
_cell_length_b     5.40106
_cell_length_c     9.11791
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       230.34752
_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 0.66667 0.33333 0.43706 1.00000
  Er2 Er 0.33333 0.66667 0.56294 1.00000
  Th1 Th 0.33333 0.66667 0.94030 1.00000
  Th2 Th 0.66667 0.33333 0.05970 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Re2 Re 0.00000 0.00000 0.00000 1.00000
  Re3 Re 0.65910 0.82955 0.25987 1.00000
  Re4 Re 0.17045 0.82955 0.25987 1.00000
  Re5 Re 0.17045 0.34090 0.25987 1.00000
  Re6 Re 0.34090 0.17045 0.74013 1.00000
  Re7 Re 0.82955 0.17045 0.74013 1.00000
  Re8 Re 0.82955 0.65910 0.74013 1.00000
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