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ErTh3Cu2

Alexandria ALEX

Alex-ID: agm020246792 · Space group: C2/m (#12)

Basic Information

Formula
ErTh3Cu2
Alex-ID
agm020246792
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.28
ų
Cell a
8.5290
Å
Cell b
8.5290
Å
Cell c
12.0081
Å
α angle
58.42
°
β angle
121.58
°
γ angle
154.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTh3Cu2
Er
2.00 · 16.7%
Th
6.00 · 50.0%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.0170
eV/atom
Corrected total energy
-70.5040
eV
Raw total energy
-70.5040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
14.6931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

ThCu2 Th ErCu

Computed at

2025-04-13 20:10:49

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: agm020246792).

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 agm020246792
data_agm020246792
_cell_length_a     8.52903
_cell_length_b     8.52903
_cell_length_c     12.00813
_cell_angle_alpha  58.41969
_cell_angle_beta   121.58031
_cell_angle_gamma  154.93733
_cell_volume       312.27674
_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 0.84605 0.15395 0.26467 1.00000
  Er2 Er 0.15395 0.84605 0.73533 1.00000
  Th1 Th 0.14024 0.85976 0.23158 1.00000
  Th2 Th 0.85976 0.14024 0.76842 1.00000
  Th3 Th 0.42756 0.57244 0.07264 1.00000
  Th4 Th 0.57244 0.42756 0.92736 1.00000
  Th5 Th 0.56787 0.43213 0.42975 1.00000
  Th6 Th 0.43213 0.56787 0.57025 1.00000
  Cu1 Cu 0.23232 0.76768 0.05291 1.00000
  Cu2 Cu 0.76768 0.23232 0.94709 1.00000
  Cu3 Cu 0.77071 0.22929 0.44728 1.00000
  Cu4 Cu 0.22929 0.77071 0.55272 1.00000
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