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YbCdPO

Alexandria ALEX

Alex-ID: agm002300366 · Space group: R-3m (#166)

Basic Information

Formula
YbCdPO
Alex-ID
agm002300366
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.83
ų
Cell a
3.9910
Å
Cell b
3.9910
Å
Cell c
11.5922
Å
α angle
79.86
°
β angle
79.86
°
γ angle
60.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbCdPO
P
2.00 · 25.0%
Yb
2.00 · 25.0%
O
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3934
eV/atom
Formation energy
-1.4185
eV/atom
Corrected total energy
-36.9829
eV
Raw total energy
-35.5783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
9.5139
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABCD_2_spg166

Decomposition

CdP2 YbO Cd

Computed at

2018-09-27 20:57:53

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: agm002300366).

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 agm002300366
data_agm002300366
_cell_length_a     3.99101
_cell_length_b     3.99099
_cell_length_c     11.59218
_cell_angle_alpha  79.86098
_cell_angle_beta   79.86172
_cell_angle_gamma  60.17397
_cell_volume       156.83391
_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
  P1 P 0.10667 0.10667 0.67709 1.00000
  P2 P 0.89333 0.89333 0.32291 1.00000
  Yb1 Yb 0.63006 0.63006 0.10883 1.00000
  Yb2 Yb 0.36994 0.36994 0.89117 1.00000
  O1 O 0.69611 0.69612 0.91308 1.00000
  O2 O 0.30389 0.30388 0.08692 1.00000
  Cd1 Cd 0.80363 0.80362 0.58660 1.00000
  Cd2 Cd 0.19637 0.19638 0.41340 1.00000
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