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AcCeIr

Alexandria ALEX

Alex-ID: agm005652050 · Space group: P2_1/c (#14)

Basic Information

Formula
AcCeIr
Alex-ID
agm005652050
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
402.21
ų
Cell a
7.2410
Å
Cell b
6.8881
Å
Cell c
8.1187
Å
α angle
96.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCeIr
Ac
4.00 · 33.3%
Ce
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.4991
eV/atom
Corrected total energy
-81.6026
eV
Raw total energy
-81.6026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
27.2930
Total magnetisation
3.7393
μB

Additional Information

Prototype ID

ABC_7519_spg14

Decomposition

Ce5Ir3 Ce7Ir3 Ac2Ir

Computed at

2023-06-17 06:11:53.605436

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: agm005652050).

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 agm005652050
data_agm005652050
_cell_length_a     7.24104
_cell_length_b     6.88815
_cell_length_c     8.11867
_cell_angle_alpha  96.65304
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       402.21092
_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 0.41607 0.23620 0.88803 1.00000
  Ac2 Ac 0.58393 0.76380 0.11197 1.00000
  Ac3 Ac 0.91607 0.26380 0.61197 1.00000
  Ac4 Ac 0.08393 0.73620 0.38803 1.00000
  Ce1 Ce 0.91590 0.23666 0.11456 1.00000
  Ce2 Ce 0.58410 0.73666 0.61456 1.00000
  Ce3 Ce 0.08410 0.76334 0.88544 1.00000
  Ce4 Ce 0.41590 0.26334 0.38544 1.00000
  Ir1 Ir 0.26742 0.51132 0.64822 1.00000
  Ir2 Ir 0.73258 0.48868 0.35178 1.00000
  Ir3 Ir 0.23258 0.01132 0.14822 1.00000
  Ir4 Ir 0.76742 0.98868 0.85178 1.00000
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