Ce(ErTh6)2

Alexandria ALEX

Alex-ID: agm005809976 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula

Ce(ErTh6)2

Alex-ID

agm005809976

Elements

Sites

Space group

P4/nbm (#125)

Crystal system

tetragonal

Volume

1,041.32

Å³

Cell a

6.6624

Cell b

6.6624

Cell c

23.4600

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce(ErTh6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.5096

eV/atom

Formation energy

0.4985

eV/atom

Corrected total energy

-193.3003

Raw total energy

-193.3002

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0002

DOS at Fermi level

53.6218

Total magnetisation

1.5485

μB

Additional Information

Prototype ID

AB2C12_68_spg125

Decomposition

Er2Th Th CeTh3

Computed at

2023-07-24 03:22:02.872601

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: agm005809976).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005809976
data_agm005809976
_cell_length_a     6.66237
_cell_length_b     6.66237
_cell_length_c     23.46005
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1041.32462
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.27157 1.00000
  Er2 Er 0.00000 0.50000 0.27157 1.00000
  Er3 Er 0.00000 0.50000 0.72843 1.00000
  Er4 Er 0.50000 0.00000 0.72843 1.00000
  Th1 Th 0.50000 0.50000 0.79845 1.00000
  Th2 Th 0.00000 0.00000 0.79845 1.00000
  Th3 Th 0.75119 0.74881 0.90069 1.00000
  Th4 Th 0.25119 0.75119 0.90069 1.00000
  Th5 Th 0.00000 0.00000 0.33559 1.00000
  Th6 Th 0.24881 0.74881 0.09931 1.00000
  Th7 Th 0.82110 0.32110 0.56609 1.00000
  Th8 Th 0.50000 0.50000 0.33559 1.00000
  Th9 Th 0.24881 0.25119 0.90069 1.00000
  Th10 Th 0.74881 0.75119 0.09931 1.00000
  Th11 Th 0.32110 0.17890 0.56609 1.00000
  Th12 Th 0.67890 0.17890 0.43391 1.00000
  Th13 Th 0.00000 0.00000 0.66441 1.00000
  Th14 Th 0.17890 0.32110 0.43391 1.00000
  Th15 Th 0.25119 0.24881 0.09931 1.00000
  Th16 Th 0.82110 0.67890 0.43391 1.00000
  Th17 Th 0.67890 0.82110 0.56609 1.00000
  Th18 Th 0.00000 0.00000 0.20155 1.00000
  Th19 Th 0.17890 0.67890 0.56609 1.00000
  Th20 Th 0.50000 0.50000 0.66441 1.00000
  Th21 Th 0.74881 0.24881 0.90069 1.00000
  Th22 Th 0.50000 0.50000 0.20155 1.00000
  Th23 Th 0.32110 0.82110 0.43391 1.00000
  Th24 Th 0.75119 0.25119 0.09931 1.00000

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