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CeScP2Ir5

Alexandria ALEX

Alex-ID: agm005172201 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeScP2Ir5
Alex-ID
agm005172201
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
171.61
ų
Cell a
4.0266
Å
Cell b
4.0266
Å
Cell c
10.5842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeScP2Ir5
Ce
1.00 · 11.1%
Sc
1.00 · 11.1%
P
2.00 · 22.2%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2856
eV/atom
Formation energy
-0.6426
eV/atom
Corrected total energy
-73.1734
eV
Raw total energy
-73.1734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
8.6196
Total magnetisation
0.6305
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

CeScP2Ir5

Computed at

2023-01-17 21:07:06.068031

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: agm005172201).

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 agm005172201
data_agm005172201
_cell_length_a     4.02661
_cell_length_b     4.02661
_cell_length_c     10.58420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.60797
_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 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.28259 1.00000
  P2 P 0.50000 0.50000 0.71741 1.00000
  Ir1 Ir 0.00000 0.50000 0.18278 1.00000
  Ir2 Ir 0.50000 0.00000 0.18278 1.00000
  Ir3 Ir 0.00000 0.50000 0.81722 1.00000
  Ir4 Ir 0.50000 0.00000 0.81722 1.00000
  Ir5 Ir 0.50000 0.50000 0.50000 1.00000
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