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Ca4Ac8Ir

Alexandria ALEX

Alex-ID: agm097629004 · Space group: Pm (#6)

Basic Information

Formula
Ca4Ac8Ir
Alex-ID
agm097629004
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
553.08
ų
Cell a
3.9213
Å
Cell b
12.8497
Å
Cell c
12.8713
Å
α angle
58.52
°
β angle
90.01
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ac8Ir
Ca
4.00 · 30.8%
Ac
8.00 · 61.5%
Ir
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.0568
eV/atom
Corrected total energy
-50.4755
eV
Raw total energy
-50.4755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4220
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_1349_spg6

Decomposition

Ac2Ir Ca Ac

Computed at

2025-06-02 14:08:09

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: agm097629004).

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 agm097629004
data_agm097629004
_cell_length_a     3.92134
_cell_length_b     12.84966
_cell_length_c     12.87133
_cell_angle_alpha  58.51609
_cell_angle_beta   90.01449
_cell_angle_gamma  90.11500
_cell_volume       553.08174
_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 0.77272 0.01720 0.00721 1.00000
  Ca2 Ca 0.26735 0.49985 0.01310 1.00000
  Ca3 Ca 0.25926 0.50036 0.51093 1.00000
  Ca4 Ca 0.77366 0.01351 0.49765 1.00000
  Ac1 Ac 0.27042 0.16014 0.18324 1.00000
  Ac2 Ac 0.27005 0.69736 0.16274 1.00000
  Ac3 Ac 0.26945 0.68366 0.65878 1.00000
  Ac4 Ac 0.27252 0.14809 0.68800 1.00000
  Ac5 Ac 0.76848 0.82363 0.35561 1.00000
  Ac6 Ac 0.76682 0.35645 0.33108 1.00000
  Ac7 Ac 0.76648 0.36700 0.83559 1.00000
  Ac8 Ac 0.77083 0.81569 0.83570 1.00000
  Ir1 Ir 0.27195 0.91706 0.92037 1.00000
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