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Ce2Er(HfP2)3

Alexandria ALEX

Alex-ID: agm048654698 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Er(HfP2)3
Alex-ID
agm048654698
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.96
ų
Cell a
6.6680
Å
Cell b
6.6680
Å
Cell c
6.7155
Å
α angle
80.48
°
β angle
99.52
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Er(HfP2)3
Ce
2.00 · 16.7%
Er
1.00 · 8.3%
Hf
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.4339
eV/atom
Corrected total energy
-95.9574
eV
Raw total energy
-95.9574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Er5HfP6 CeHfP2 HfP

Computed at

2024-12-29 20:59:55

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: agm048654698).

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 agm048654698
data_agm048654698
_cell_length_a     6.66800
_cell_length_b     6.66800
_cell_length_c     6.71552
_cell_angle_alpha  80.48432
_cell_angle_beta   99.51568
_cell_angle_gamma  59.97347
_cell_volume       243.96349
_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 0.33379 0.33379 0.00000 1.00000
  Ce2 Ce 0.66621 0.66621 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.16656 0.16656 0.50000 1.00000
  Hf2 Hf 0.83344 0.83344 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  P1 P 0.42026 0.91012 0.27031 1.00000
  P2 P 0.23953 0.76047 0.72846 1.00000
  P3 P 0.57974 0.08988 0.72969 1.00000
  P4 P 0.08988 0.57974 0.27031 1.00000
  P5 P 0.76047 0.23953 0.27154 1.00000
  P6 P 0.91012 0.42026 0.72969 1.00000
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