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Ce2PmBe2O6

Alexandria ALEX

Alex-ID: agm004579804 · Space group: P-3 (#147)

Basic Information

Formula
Ce2PmBe2O6
Alex-ID
agm004579804
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
160.58
ų
Cell a
5.5551
Å
Cell b
5.5551
Å
Cell c
6.0085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PmBe2O6
Ce
2.00 · 18.2%
Pm
1.00 · 9.1%
Be
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3302
eV/atom
Formation energy
-3.1164
eV/atom
Corrected total energy
-88.1000
eV
Raw total energy
-83.8862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
10.1504
Total magnetisation
3.0037
μB

Additional Information

Prototype ID

AB2C2D6_6_spg147

Decomposition

Pm2O3 Ce2O3 CeO BeO

Computed at

2022-06-23 06:41:24.344177

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: agm004579804).

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 agm004579804
data_agm004579804
_cell_length_a     5.55511
_cell_length_b     5.55511
_cell_length_c     6.00851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       160.57665
_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 0.33333 0.66667 0.36860 1.00000
  Ce2 Ce 0.66667 0.33333 0.63140 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.33333 0.66667 0.81720 1.00000
  Be2 Be 0.66667 0.33333 0.18280 1.00000
  O1 O 0.29905 0.37529 0.75671 1.00000
  O2 O 0.07624 0.70095 0.75671 1.00000
  O3 O 0.62471 0.92376 0.75671 1.00000
  O4 O 0.70095 0.62471 0.24329 1.00000
  O5 O 0.92376 0.29905 0.24329 1.00000
  O6 O 0.37529 0.07624 0.24329 1.00000
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