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EuTh3

Alexandria ALEX

Alex-ID: agm005239988 · Space group: P6_3/mmc (#194)

Basic Information

Formula
EuTh3
Alex-ID
agm005239988
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
267.32
ų
Cell a
7.1906
Å
Cell b
7.1906
Å
Cell c
5.9699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuTh3
Eu
2.00 · 25.0%
Th
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1848
eV/atom
Formation energy
0.1848
eV/atom
Corrected total energy
-63.6047
eV
Raw total energy
-63.6047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
12.8771
Total magnetisation
13.6776
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Th Eu

Computed at

2023-04-21 00:44:48.952303

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: agm005239988).

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 agm005239988
data_agm005239988
_cell_length_a     7.19057
_cell_length_b     7.19057
_cell_length_c     5.96995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       267.31784
_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
  Eu1 Eu 0.33333 0.66667 0.75000 1.00000
  Eu2 Eu 0.66667 0.33333 0.25000 1.00000
  Th1 Th 0.16396 0.32791 0.25000 1.00000
  Th2 Th 0.67209 0.83604 0.25000 1.00000
  Th3 Th 0.16396 0.83604 0.25000 1.00000
  Th4 Th 0.83604 0.67209 0.75000 1.00000
  Th5 Th 0.32791 0.16396 0.75000 1.00000
  Th6 Th 0.83604 0.16396 0.75000 1.00000
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