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Ac2Pm3Ir4

Alexandria ALEX

Alex-ID: agm005684072 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2Pm3Ir4
Alex-ID
agm005684072
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
460.98
ų
Cell a
7.7716
Å
Cell b
7.9150
Å
Cell c
7.8762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm3Ir4
Ac
4.00 · 22.2%
Pm
6.00 · 33.3%
Ir
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6691
eV/atom
Corrected total energy
-127.8695
eV
Raw total energy
-127.8695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ac2Pm3Ir4

Computed at

2023-06-27 22:27:46.185869

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: agm005684072).

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 agm005684072
data_agm005684072
_cell_length_a     7.77163
_cell_length_b     7.91504
_cell_length_c     7.87623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.92046
_cell_volume       460.98343
_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 0.58403 0.19524 0.32090 1.00000
  Ac2 Ac 0.91597 0.80476 0.82090 1.00000
  Ac3 Ac 0.41597 0.80476 0.67910 1.00000
  Ac4 Ac 0.08403 0.19524 0.17910 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.74609 0.24498 0.82333 1.00000
  Pm4 Pm 0.75391 0.75502 0.32333 1.00000
  Pm5 Pm 0.25391 0.75502 0.17667 1.00000
  Pm6 Pm 0.24609 0.24498 0.67667 1.00000
  Ir1 Ir 0.86788 0.08595 0.53399 1.00000
  Ir2 Ir 0.63212 0.91405 0.03399 1.00000
  Ir3 Ir 0.13212 0.91405 0.46601 1.00000
  Ir4 Ir 0.36788 0.08595 0.96601 1.00000
  Ir5 Ir 0.87806 0.49572 0.12314 1.00000
  Ir6 Ir 0.62194 0.50428 0.62314 1.00000
  Ir7 Ir 0.12194 0.50428 0.87686 1.00000
  Ir8 Ir 0.37806 0.49572 0.37686 1.00000
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