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HoNpP2Ir5

Alexandria ALEX

Alex-ID: agm005172263 · Space group: P4/mmm (#123)

Basic Information

Formula
HoNpP2Ir5
Alex-ID
agm005172263
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
177.19
ų
Cell a
4.0068
Å
Cell b
4.0068
Å
Cell c
11.0368
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoNpP2Ir5
Ho
1.00 · 11.1%
Np
1.00 · 11.1%
P
2.00 · 22.2%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2915
eV/atom
Formation energy
-0.4703
eV/atom
Corrected total energy
-76.8766
eV
Raw total energy
-76.8766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
11.7860
Total magnetisation
3.7715
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

NpPIr3 HoPIr2

Computed at

2023-01-17 20:39:00.358632

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: agm005172263).

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 agm005172263
data_agm005172263
_cell_length_a     4.00685
_cell_length_b     4.00685
_cell_length_c     11.03676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.19312
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.29170 1.00000
  P2 P 0.50000 0.50000 0.70830 1.00000
  Ir1 Ir 0.00000 0.50000 0.19546 1.00000
  Ir2 Ir 0.50000 0.00000 0.19546 1.00000
  Ir3 Ir 0.00000 0.50000 0.80454 1.00000
  Ir4 Ir 0.50000 0.00000 0.80454 1.00000
  Ir5 Ir 0.50000 0.50000 0.50000 1.00000
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