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Ca2ZrP3Pd7

Alexandria ALEX

Alex-ID: agm020038263 · Space group: I-4m2 (#119)

Basic Information

Formula
Ca2ZrP3Pd7
Alex-ID
agm020038263
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
228.74
ų
Cell a
13.8629
Å
Cell b
13.8629
Å
Cell c
13.8629
Å
α angle
162.96
°
β angle
162.96
°
γ angle
24.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZrP3Pd7
Ca
2.00 · 15.4%
Zr
1.00 · 7.7%
P
3.00 · 23.1%
Pd
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8751
eV/atom
Corrected total energy
-76.5086
eV
Raw total energy
-76.5086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

Ca2ZrP3Pd7

Computed at

2024-11-05 03:48:29.942600

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: agm020038263).

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 agm020038263
data_agm020038263
_cell_length_a     13.86294
_cell_length_b     13.86294
_cell_length_c     13.86294
_cell_angle_alpha  162.95941
_cell_angle_beta   162.95941
_cell_angle_gamma  24.18956
_cell_volume       228.73762
_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 0.58294 0.08294 0.50000 1.00000
  Ca2 Ca 0.91706 0.41706 0.50000 1.00000
  Zr1 Zr 0.75000 0.25000 0.50000 1.00000
  P1 P 0.37320 0.87320 0.50000 1.00000
  P2 P 0.12680 0.62680 0.50000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.32289 0.32289 0.00000 1.00000
  Pd2 Pd 0.82366 0.82366 0.00000 1.00000
  Pd3 Pd 0.17634 0.17634 0.00000 1.00000
  Pd4 Pd 0.67711 0.67711 0.00000 1.00000
  Pd5 Pd 0.45996 0.95996 0.50000 1.00000
  Pd6 Pd 0.04004 0.54004 0.50000 1.00000
  Pd7 Pd 0.25000 0.75000 0.50000 1.00000
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