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CeHfAsO

Alexandria ALEX

Alex-ID: agm005202673 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CeHfAsO
Alex-ID
agm005202673
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
153.52
ų
Cell a
4.1277
Å
Cell b
4.1277
Å
Cell c
9.0103
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHfAsO
Ce
2.00 · 25.0%
Hf
2.00 · 25.0%
As
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-2.1038
eV/atom
Corrected total energy
-67.8203
eV
Raw total energy
-66.4157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
10.2531
Total magnetisation
0.7726
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

Ce2Hf2O7 Hf3As CeAs HfO2

Computed at

2022-07-10 15:48:17.156904

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: agm005202673).

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 agm005202673
data_agm005202673
_cell_length_a     4.12770
_cell_length_b     4.12770
_cell_length_c     9.01026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.51604
_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 0.62891 1.00000
  Ce2 Ce 0.00000 0.50000 0.37109 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.79903 1.00000
  As2 As 0.50000 0.00000 0.20097 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
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