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Ce2Y(HfP2)3

Alexandria ALEX

Alex-ID: agm040565046 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Y(HfP2)3
Alex-ID
agm040565046
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.35
ų
Cell a
6.6809
Å
Cell b
6.6809
Å
Cell c
6.7277
Å
α angle
80.48
°
β angle
99.52
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Y(HfP2)3
Ce
2.00 · 16.7%
Y
1.00 · 8.3%
Hf
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.4365
eV/atom
Corrected total energy
-97.8884
eV
Raw total energy
-97.8884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4615
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Y5HfP6 CeHfP2 HfP

Computed at

2024-12-04 08:26:03

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: agm040565046).

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 agm040565046
data_agm040565046
_cell_length_a     6.68087
_cell_length_b     6.68087
_cell_length_c     6.72768
_cell_angle_alpha  80.48406
_cell_angle_beta   99.51594
_cell_angle_gamma  59.97543
_cell_volume       245.35430
_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 0.33367 0.33367 0.00000 1.00000
  Ce2 Ce 0.66633 0.66633 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.16593 0.16593 0.50000 1.00000
  Hf2 Hf 0.83407 0.83407 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  P1 P 0.42237 0.90967 0.27147 1.00000
  P2 P 0.24101 0.75899 0.72761 1.00000
  P3 P 0.57763 0.09033 0.72853 1.00000
  P4 P 0.09033 0.57763 0.27147 1.00000
  P5 P 0.75899 0.24101 0.27239 1.00000
  P6 P 0.90967 0.42237 0.72853 1.00000
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