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CaCe3P4

Alexandria ALEX

Alex-ID: agm017858136 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CaCe3P4
Alex-ID
agm017858136
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
391.54
ų
Cell a
4.1068
Å
Cell b
4.1068
Å
Cell c
26.8058
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe3P4
Ca
2.00 · 12.5%
Ce
6.00 · 37.5%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.3902
eV/atom
Corrected total energy
-105.1296
eV
Raw total energy
-105.1296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
22.7230
Total magnetisation
2.9055
μB

Additional Information

Prototype ID

AB3C4_1171_spg194

Decomposition

CaCeP2 CeP

Computed at

2025-01-24 18:20:06

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: agm017858136).

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 agm017858136
data_agm017858136
_cell_length_a     4.10684
_cell_length_b     4.10684
_cell_length_c     26.80578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       391.53949
_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
  Ca1 Ca 0.66667 0.33333 0.75000 1.00000
  Ca2 Ca 0.33333 0.66667 0.25000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.33333 0.66667 0.87441 1.00000
  Ce4 Ce 0.66667 0.33333 0.12559 1.00000
  Ce5 Ce 0.66667 0.33333 0.37441 1.00000
  Ce6 Ce 0.33333 0.66667 0.62559 1.00000
  P1 P 0.66667 0.33333 0.93762 1.00000
  P2 P 0.33333 0.66667 0.06238 1.00000
  P3 P 0.33333 0.66667 0.43762 1.00000
  P4 P 0.66667 0.33333 0.56238 1.00000
  P5 P 0.00000 0.00000 0.81696 1.00000
  P6 P 0.00000 0.00000 0.18304 1.00000
  P7 P 0.00000 0.00000 0.31696 1.00000
  P8 P 0.00000 0.00000 0.68304 1.00000
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