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Sc3(PIr)4

Alexandria ALEX

Alex-ID: agm005702034 · Space group: Immm (#71)

Basic Information

Formula
Sc3(PIr)4
Alex-ID
agm005702034
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.04
ų
Cell a
3.8911
Å
Cell b
6.8331
Å
Cell c
7.4751
Å
α angle
117.20
°
β angle
105.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(PIr)4
Sc
3.00 · 27.3%
P
4.00 · 36.4%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-1.0141
eV/atom
Corrected total energy
-87.2331
eV
Raw total energy
-87.2331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

ScPIr Sc5P7Ir9 P2Ir

Computed at

2023-06-29 21:50:26.831283

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: agm005702034).

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 agm005702034
data_agm005702034
_cell_length_a     3.89111
_cell_length_b     6.83310
_cell_length_c     7.47506
_cell_angle_alpha  117.19757
_cell_angle_beta   105.08621
_cell_angle_gamma  90.00000
_cell_volume       169.03721
_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
  Sc1 Sc 0.11856 0.11856 0.23712 1.00000
  Sc2 Sc 0.88144 0.88144 0.76288 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  P1 P 0.22053 0.72053 0.44106 1.00000
  P2 P 0.77947 0.27947 0.55894 1.00000
  P3 P 0.50000 0.80726 1.00000 1.00000
  P4 P 0.50000 0.19274 0.00000 1.00000
  Ir1 Ir 0.32782 0.12177 0.65563 1.00000
  Ir2 Ir 0.67218 0.46614 0.34437 1.00000
  Ir3 Ir 0.67218 0.87823 0.34437 1.00000
  Ir4 Ir 0.32782 0.53386 0.65563 1.00000
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