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Ca2NbP3Ir7

Alexandria ALEX

Alex-ID: agm020000670 · Space group: I-4m2 (#119)

Basic Information

Formula
Ca2NbP3Ir7
Alex-ID
agm020000670
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
214.64
ų
Cell a
13.7888
Å
Cell b
13.7888
Å
Cell c
13.7888
Å
α angle
163.37
°
β angle
163.37
°
γ angle
23.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NbP3Ir7
Ca
2.00 · 15.4%
Nb
1.00 · 7.7%
P
3.00 · 23.1%
Ir
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.7742
eV/atom
Corrected total energy
-102.3949
eV
Raw total energy
-102.3949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

Ca4P7Ir8 CaIr2 CaNbP2Ir5

Computed at

2024-12-11 21:28:29

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: agm020000670).

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 agm020000670
data_agm020000670
_cell_length_a     13.78884
_cell_length_b     13.78884
_cell_length_c     13.78884
_cell_angle_alpha  163.37160
_cell_angle_beta   163.37160
_cell_angle_gamma  23.60015
_cell_volume       214.64090
_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 0.83663 0.83663 0.00000 1.00000
  Ca2 Ca 0.16337 0.16337 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  P1 P 0.62268 0.62268 0.00000 1.00000
  P2 P 0.37732 0.37732 0.00000 1.00000
  P3 P 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.57174 0.07174 0.50000 1.00000
  Ir2 Ir 0.07095 0.57095 0.50000 1.00000
  Ir3 Ir 0.42905 0.92905 0.50000 1.00000
  Ir4 Ir 0.92826 0.42826 0.50000 1.00000
  Ir5 Ir 0.70953 0.70953 0.00000 1.00000
  Ir6 Ir 0.29047 0.29047 0.00000 1.00000
  Ir7 Ir 0.50000 0.50000 0.00000 1.00000
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