Navigation

HEAS Data Platform · Materials Science Database

Ce2NbP3Ir4

Alexandria ALEX

Alex-ID: agm004537005 · Space group: P-4m2 (#115)

Basic Information

Formula
Ce2NbP3Ir4
Alex-ID
agm004537005
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
173.59
ų
Cell a
4.0694
Å
Cell b
4.0694
Å
Cell c
10.4824
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NbP3Ir4
Ce
2.00 · 20.0%
Nb
1.00 · 10.0%
P
3.00 · 30.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.9093
eV/atom
Corrected total energy
-82.7038
eV
Raw total energy
-82.7038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
6.4051
Total magnetisation
0.5356
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Ce3(PIr)4 CePIr NbIr3 NbP

Computed at

2022-06-21 19:46:02.946045

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: agm004537005).

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 agm004537005
data_agm004537005
_cell_length_a     4.06941
_cell_length_b     4.06941
_cell_length_c     10.48242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.59005
_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
  Ce1 Ce 0.50000 0.00000 0.23627 1.00000
  Ce2 Ce 0.00000 0.50000 0.76373 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.86720 1.00000
  P3 P 0.00000 0.50000 0.13280 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.64318 1.00000
  Ir4 Ir 0.00000 0.50000 0.35682 1.00000
Get direct link