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Pr3ErIr3

Alexandria ALEX

Alex-ID: agm003545385 · Space group: C2/m (#12)

Basic Information

Formula
Pr3ErIr3
Alex-ID
agm003545385
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.59
ų
Cell a
7.3162
Å
Cell b
7.3159
Å
Cell c
6.8613
Å
α angle
81.20
°
β angle
81.19
°
γ angle
82.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3ErIr3
Pr
6.00 · 42.9%
Er
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-0.5380
eV/atom
Corrected total energy
-98.5273
eV
Raw total energy
-98.5273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
8.1720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_330_spg12

Decomposition

Pr5Ir3 ErIr2 Er5Ir4

Computed at

2022-04-04 04:28:35.428253

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: agm003545385).

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 agm003545385
data_agm003545385
_cell_length_a     7.31619
_cell_length_b     7.31594
_cell_length_c     6.86128
_cell_angle_alpha  81.19847
_cell_angle_beta   81.19172
_cell_angle_gamma  82.65271
_cell_volume       356.58660
_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
  Pr1 Pr 0.70322 0.70326 0.49466 1.00000
  Pr2 Pr 0.19253 0.80746 0.49995 1.00000
  Pr3 Pr 0.80747 0.19254 0.50005 1.00000
  Pr4 Pr 0.27928 0.72068 0.99994 1.00000
  Pr5 Pr 0.72072 0.27932 0.00006 1.00000
  Pr6 Pr 0.29678 0.29674 0.50534 1.00000
  Er1 Er 0.78935 0.78937 0.95227 1.00000
  Er2 Er 0.21065 0.21063 0.04773 1.00000
  Ir1 Ir 0.94683 0.94685 0.21153 1.00000
  Ir2 Ir 0.99843 0.49743 0.76349 1.00000
  Ir3 Ir 0.49742 0.99842 0.76355 1.00000
  Ir4 Ir 0.00157 0.50257 0.23651 1.00000
  Ir5 Ir 0.50258 0.00158 0.23645 1.00000
  Ir6 Ir 0.05317 0.05315 0.78847 1.00000
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