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Ce2ErTh3

Alexandria ALEX

Alex-ID: agm005679155 · Space group: C2/c (#15)

Basic Information

Formula
Ce2ErTh3
Alex-ID
agm005679155
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
368.40
ų
Cell a
7.2604
Å
Cell b
11.5988
Å
Cell c
7.6669
Å
α angle
139.15
°
β angle
108.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ErTh3
Ce
4.00 · 33.3%
Er
2.00 · 16.7%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2219
eV/atom
Formation energy
0.2015
eV/atom
Corrected total energy
-74.9780
eV
Raw total energy
-74.9780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.7656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2260_spg15

Decomposition

Ce3Th Er2Th CeTh3

Computed at

2023-08-29 13:36:03.146431

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: agm005679155).

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 agm005679155
data_agm005679155
_cell_length_a     7.26040
_cell_length_b     11.59879
_cell_length_c     7.66692
_cell_angle_alpha  139.14944
_cell_angle_beta   108.64922
_cell_angle_gamma  89.99999
_cell_volume       368.40074
_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
  Ce1 Ce 0.77968 0.39995 0.30034 1.00000
  Ce2 Ce 0.22032 0.60005 0.69966 1.00000
  Ce3 Ce 0.27968 0.90039 0.30034 1.00000
  Ce4 Ce 0.72032 0.09961 0.69966 1.00000
  Er1 Er 0.25000 0.25240 0.00000 1.00000
  Er2 Er 0.75000 0.74760 1.00000 1.00000
  Th1 Th 0.00720 0.16524 0.33788 1.00000
  Th2 Th 0.49280 0.82737 0.66212 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.50000 0.00000 1.00000
  Th5 Th 0.99280 0.83476 0.66212 1.00000
  Th6 Th 0.50720 0.17263 0.33788 1.00000
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