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Ac3PrIr

Alexandria ALEX

Alex-ID: agm003723909 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Ac3PrIr
Alex-ID
agm003723909
Elements
3
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
401.62
ų
Cell a
4.2254
Å
Cell b
9.5616
Å
Cell c
9.9407
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3PrIr
Ac
6.00 · 60.0%
Pr
2.00 · 20.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-0.2671
eV/atom
Corrected total energy
-54.6115
eV
Raw total energy
-54.6115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
13.8911
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

ABC3_1320_spg51

Decomposition

Ac2Ir Ac Pr

Computed at

2022-05-01 10:38:14.630771

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: agm003723909).

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 agm003723909
data_agm003723909
_cell_length_a     4.22539
_cell_length_b     9.56157
_cell_length_c     9.94069
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00018
_cell_volume       401.61708
_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
  Ac1 Ac 0.00001 0.26456 0.95842 1.00000
  Ac2 Ac 0.99999 0.73544 0.04158 1.00000
  Ac3 Ac 0.00001 0.26456 0.54158 1.00000
  Ac4 Ac 0.99999 0.73544 0.45842 1.00000
  Ac5 Ac 0.50000 0.95290 0.75000 1.00000
  Ac6 Ac 0.50000 0.04710 0.25000 1.00000
  Pr1 Pr 0.49999 0.55336 0.75000 1.00000
  Pr2 Pr 0.50001 0.44664 0.25000 1.00000
  Ir1 Ir 0.50001 0.25676 0.75000 1.00000
  Ir2 Ir 0.49999 0.74324 0.25000 1.00000
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