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CaAc4Ir3

Alexandria ALEX

Alex-ID: agm006100754 · Space group: Cc (#9)

Basic Information

Formula
CaAc4Ir3
Alex-ID
agm006100754
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
544.75
ų
Cell a
7.5196
Å
Cell b
8.1325
Å
Cell c
10.9144
Å
α angle
110.28
°
β angle
90.00
°
γ angle
117.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc4Ir3
Ca
2.00 · 12.5%
Ir
6.00 · 37.5%
Ac
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.5529
eV/atom
Corrected total energy
-98.8844
eV
Raw total energy
-98.8844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0447
eV
DOS at Fermi level
8.0364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_81_spg9

Decomposition

Ac7Ir5 Ca3Ir Ac2Ir

Computed at

2023-09-15 14:34:11.062965

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: agm006100754).

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 agm006100754
data_agm006100754
_cell_length_a     7.51957
_cell_length_b     8.13254
_cell_length_c     10.91439
_cell_angle_alpha  110.27956
_cell_angle_beta   90.00001
_cell_angle_gamma  117.53652
_cell_volume       544.75276
_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
  Ca1 Ca 0.66583 0.98815 0.74045 1.00000
  Ca2 Ca 0.32232 0.98815 0.24045 1.00000
  Ir1 Ir 0.68749 0.38140 0.87169 1.00000
  Ir2 Ir 0.69390 0.38140 0.37169 1.00000
  Ir3 Ir 0.29743 0.59513 0.58764 1.00000
  Ir4 Ir 0.29770 0.59513 0.08764 1.00000
  Ir5 Ir 0.90762 0.81481 0.80266 1.00000
  Ir6 Ir 0.90718 0.81481 0.30266 1.00000
  Ac1 Ac 0.27543 0.20691 0.93670 1.00000
  Ac2 Ac 0.93147 0.20691 0.43670 1.00000
  Ac3 Ac 0.54183 0.41161 0.62824 1.00000
  Ac4 Ac 0.86978 0.41161 0.12824 1.00000
  Ac5 Ac 0.12438 0.59962 0.83913 1.00000
  Ac6 Ac 0.47525 0.59962 0.33913 1.00000
  Ac7 Ac 0.05599 0.78211 0.54334 1.00000
  Ac8 Ac 0.72613 0.78211 0.04334 1.00000
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