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Nd2P7Ir12

Alexandria ALEX

Alex-ID: agm005674513 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Nd2P7Ir12
Alex-ID
agm005674513
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
321.46
ų
Cell a
4.0111
Å
Cell b
9.6198
Å
Cell c
9.6198
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2P7Ir12
Nd
2.00 · 9.5%
P
7.00 · 33.3%
Ir
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.6364
eV/atom
Corrected total energy
-167.1104
eV
Raw total energy
-167.1104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_16_spg147

Decomposition

Nd6P13Ir20 PIr2

Computed at

2023-06-21 08:29:21.239745

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: agm005674513).

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 agm005674513
data_agm005674513
_cell_length_a     4.01108
_cell_length_b     9.61984
_cell_length_c     9.61984
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.46016
_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
  Nd1 Nd 0.24640 0.33333 0.66667 1.00000
  Nd2 Nd 0.75360 0.66667 0.33333 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.24746 0.87787 0.28435 1.00000
  P3 P 0.24746 0.40648 0.12213 1.00000
  P4 P 0.24746 0.71565 0.59352 1.00000
  P5 P 0.75254 0.12213 0.71565 1.00000
  P6 P 0.75254 0.59352 0.87787 1.00000
  P7 P 0.75254 0.28435 0.40648 1.00000
  Ir1 Ir 0.25468 0.61671 0.06707 1.00000
  Ir2 Ir 0.25468 0.45036 0.38329 1.00000
  Ir3 Ir 0.25468 0.93293 0.54964 1.00000
  Ir4 Ir 0.74532 0.38329 0.93293 1.00000
  Ir5 Ir 0.74532 0.54964 0.61671 1.00000
  Ir6 Ir 0.74532 0.06707 0.45036 1.00000
  Ir7 Ir 0.23551 0.10582 0.26163 1.00000
  Ir8 Ir 0.23551 0.15580 0.89418 1.00000
  Ir9 Ir 0.23551 0.73837 0.84420 1.00000
  Ir10 Ir 0.76449 0.89418 0.73837 1.00000
  Ir11 Ir 0.76449 0.84420 0.10582 1.00000
  Ir12 Ir 0.76449 0.26163 0.15580 1.00000
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