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Ce2P2AuO

Alexandria ALEX

Alex-ID: agm005266019 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce2P2AuO
Alex-ID
agm005266019
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.27
ų
Cell a
7.8546
Å
Cell b
7.8546
Å
Cell c
9.8377
Å
α angle
51.51
°
β angle
51.51
°
γ angle
30.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2P2AuO
Ce
4.00 · 33.3%
P
4.00 · 33.3%
Au
2.00 · 16.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-1.7677
eV/atom
Corrected total energy
-83.0586
eV
Raw total energy
-81.6540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
21.7659
Total magnetisation
3.4982
μB

Additional Information

Prototype ID

ABC2D2_74_spg12

Decomposition

Ce2PO2 Ce2P3Au Au

Computed at

2023-05-06 01:11:19.134101

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: agm005266019).

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 agm005266019
data_agm005266019
_cell_length_a     7.85457
_cell_length_b     7.85457
_cell_length_c     9.83772
_cell_angle_alpha  51.51357
_cell_angle_beta   51.51357
_cell_angle_gamma  30.94002
_cell_volume       238.27076
_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 0.13168 0.13168 0.68734 1.00000
  Ce2 Ce 0.86832 0.86832 0.31266 1.00000
  Ce3 Ce 0.16992 0.16992 0.26976 1.00000
  Ce4 Ce 0.83008 0.83008 0.73024 1.00000
  P1 P 0.54850 0.54850 0.54860 1.00000
  P2 P 0.45150 0.45150 0.45140 1.00000
  P3 P 0.15215 0.15215 0.96264 1.00000
  P4 P 0.84785 0.84785 0.03736 1.00000
  Au1 Au 0.41514 0.41514 0.87789 1.00000
  Au2 Au 0.58486 0.58486 0.12211 1.00000
  O1 O 0.27347 0.27347 0.37423 1.00000
  O2 O 0.72653 0.72653 0.62577 1.00000
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