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Ca2Zr4P3N2

Alexandria ALEX

Alex-ID: agm004490944 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Zr4P3N2
Alex-ID
agm004490944
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.50
ų
Cell a
4.3450
Å
Cell b
4.3450
Å
Cell c
11.4633
Å
α angle
100.92
°
β angle
100.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zr4P3N2
Ca
2.00 · 18.2%
Zr
4.00 · 36.4%
P
3.00 · 27.3%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1994
eV/atom
Formation energy
-1.2677
eV/atom
Corrected total energy
-84.2762
eV
Raw total energy
-84.2762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3097
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Zr3PN ZrP Ca3P2 ZrN

Computed at

2022-06-18 03:17:08.761061

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: agm004490944).

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 agm004490944
data_agm004490944
_cell_length_a     4.34501
_cell_length_b     4.34501
_cell_length_c     11.46334
_cell_angle_alpha  100.92463
_cell_angle_beta   100.92463
_cell_angle_gamma  90.00000
_cell_volume       208.49958
_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 0.30198 0.30198 0.60397 1.00000
  Ca2 Ca 0.69802 0.69802 0.39603 1.00000
  Zr1 Zr 0.42364 0.92364 0.84728 1.00000
  Zr2 Zr 0.92364 0.42364 0.84728 1.00000
  Zr3 Zr 0.07636 0.57636 0.15272 1.00000
  Zr4 Zr 0.57636 0.07636 0.15272 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.16678 0.16678 0.33357 1.00000
  P3 P 0.83322 0.83322 0.66643 1.00000
  N1 N 0.40718 0.40718 0.81436 1.00000
  N2 N 0.59282 0.59282 0.18564 1.00000
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