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CaCe2(ZrP2)3

Alexandria ALEX

Alex-ID: agm034672657 · Space group: C2/m (#12)

Basic Information

Formula
CaCe2(ZrP2)3
Alex-ID
agm034672657
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.09
ų
Cell a
8.7628
Å
Cell b
8.7628
Å
Cell c
7.8684
Å
α angle
75.83
°
β angle
104.17
°
γ angle
154.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe2(ZrP2)3
Ca
1.00 · 8.3%
Ce
2.00 · 16.7%
Zr
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.4071
eV/atom
Corrected total energy
-88.8589
eV
Raw total energy
-88.8589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
8.2448
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CaCe3(ZrP2)4 Ca2Ce(ZrP2)3

Computed at

2025-04-01 15:43:09

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: agm034672657).

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 agm034672657
data_agm034672657
_cell_length_a     8.76281
_cell_length_b     8.76281
_cell_length_c     7.86839
_cell_angle_alpha  75.83449
_cell_angle_beta   104.16551
_cell_angle_gamma  154.46672
_cell_volume       252.09461
_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 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.16553 0.83447 0.82936 1.00000
  Ce2 Ce 0.83447 0.16553 0.17064 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.16492 0.83508 0.32986 1.00000
  Zr3 Zr 0.83508 0.16492 0.67014 1.00000
  P1 P 0.67122 0.32878 0.57087 1.00000
  P2 P 0.33762 0.66238 0.90791 1.00000
  P3 P 0.32878 0.67122 0.42913 1.00000
  P4 P 0.00394 0.99606 0.23785 1.00000
  P5 P 0.99606 0.00394 0.76215 1.00000
  P6 P 0.66238 0.33762 0.09209 1.00000
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