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CeErTh4

Alexandria ALEX

Alex-ID: agm003753239 · Space group: C2/m (#12)

Basic Information

Formula
CeErTh4
Alex-ID
agm003753239
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.57
ų
Cell a
10.6232
Å
Cell b
6.0878
Å
Cell c
6.0961
Å
α angle
108.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeErTh4
Ce
2.00 · 16.7%
Er
2.00 · 16.7%
Th
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
0.0434
eV/atom
Corrected total energy
-79.8512
eV
Raw total energy
-79.8512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.4716
Total magnetisation
0.0539
μB

Additional Information

Prototype ID

ABC4_1106_spg12

Decomposition

Er2Th Th CeTh3

Computed at

2022-04-18 09:30:58.755039

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: agm003753239).

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 agm003753239
data_agm003753239
_cell_length_a     10.62320
_cell_length_b     6.08778
_cell_length_c     6.09614
_cell_angle_alpha  108.64042
_cell_angle_beta   90.00011
_cell_angle_gamma  90.00016
_cell_volume       373.56669
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.16609 0.50015 0.00001 1.00000
  Th2 Th 0.33384 0.00016 0.00001 1.00000
  Th3 Th 0.66636 0.49993 0.49990 1.00000
  Th4 Th 0.16631 0.00006 0.50010 1.00000
  Th5 Th 0.83369 0.99994 0.49990 1.00000
  Th6 Th 0.33364 0.50007 0.50010 1.00000
  Th7 Th 0.66616 0.99984 0.99999 1.00000
  Th8 Th 0.83391 0.49985 0.99999 1.00000
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