Ce(PmEr6)2

Alexandria ALEX

Alex-ID: agm005809963 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula

Ce(PmEr6)2

Alex-ID

agm005809963

Elements

Sites

Space group

P4/nbm (#125)

Crystal system

tetragonal

Volume

1,006.92

Å³

Cell a

6.3978

Cell b

6.3978

Cell c

24.5998

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce(PmEr6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.4080

eV/atom

Formation energy

0.4031

eV/atom

Corrected total energy

-128.2848

Raw total energy

-128.2848

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

68.0733

Total magnetisation

-0.1061

μB

Additional Information

Prototype ID

AB2C12_68_spg125

Decomposition

PmEr8 Pm2Er7 Ce

Computed at

2023-07-24 11:41:48.418000

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: agm005809963).

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 agm005809963
data_agm005809963
_cell_length_a     6.39781
_cell_length_b     6.39781
_cell_length_c     24.59975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1006.91635
_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
  Pm1 Pm 0.50000 0.00000 0.26415 1.00000
  Pm2 Pm 0.00000 0.50000 0.26415 1.00000
  Pm3 Pm 0.00000 0.50000 0.73585 1.00000
  Pm4 Pm 0.50000 0.00000 0.73585 1.00000
  Er1 Er 0.50000 0.50000 0.78732 1.00000
  Er2 Er 0.00000 0.00000 0.78732 1.00000
  Er3 Er 0.75050 0.74950 0.88777 1.00000
  Er4 Er 0.25050 0.75050 0.88777 1.00000
  Er5 Er 0.00000 0.00000 0.33862 1.00000
  Er6 Er 0.24950 0.74950 0.11223 1.00000
  Er7 Er 0.83112 0.33112 0.56062 1.00000
  Er8 Er 0.50000 0.50000 0.33862 1.00000
  Er9 Er 0.24950 0.25050 0.88777 1.00000
  Er10 Er 0.74950 0.75050 0.11223 1.00000
  Er11 Er 0.33112 0.16888 0.56062 1.00000
  Er12 Er 0.66888 0.16888 0.43938 1.00000
  Er13 Er 0.00000 0.00000 0.66138 1.00000
  Er14 Er 0.16888 0.33112 0.43938 1.00000
  Er15 Er 0.25050 0.24950 0.11223 1.00000
  Er16 Er 0.83112 0.66888 0.43938 1.00000
  Er17 Er 0.66888 0.83112 0.56062 1.00000
  Er18 Er 0.00000 0.00000 0.21268 1.00000
  Er19 Er 0.16888 0.66888 0.56062 1.00000
  Er20 Er 0.50000 0.50000 0.66138 1.00000
  Er21 Er 0.74950 0.24950 0.88777 1.00000
  Er22 Er 0.50000 0.50000 0.21268 1.00000
  Er23 Er 0.33112 0.83112 0.43938 1.00000
  Er24 Er 0.75050 0.25050 0.11223 1.00000

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