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AcIrC

Alexandria ALEX

Alex-ID: agm005689136 · Space group: P-1 (#2)

Basic Information

Formula
AcIrC
Alex-ID
agm005689136
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
125.74
ų
Cell a
4.4229
Å
Cell b
4.4302
Å
Cell c
7.6151
Å
α angle
106.27
°
β angle
61.40
°
γ angle
96.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcIrC
Ac
2.00 · 33.3%
Ir
2.00 · 33.3%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
-0.2805
eV/atom
Corrected total energy
-46.0697
eV
Raw total energy
-46.0697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0490
eV
DOS at Fermi level
3.0383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1636_spg1

Decomposition

AcIr C

Computed at

2023-06-17 03:07:47.015727

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: agm005689136).

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 agm005689136
data_agm005689136
_cell_length_a     4.42286
_cell_length_b     4.43020
_cell_length_c     7.61510
_cell_angle_alpha  106.26971
_cell_angle_beta   61.39933
_cell_angle_gamma  96.89865
_cell_volume       125.74069
_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 0.95338 0.91921 0.24776 1.00000
  Ac2 Ac 0.04662 0.08079 0.75224 1.00000
  Ir1 Ir 0.63494 0.53193 0.63056 1.00000
  Ir2 Ir 0.36506 0.46807 0.36944 1.00000
  C1 C 0.52446 0.52542 0.91310 1.00000
  C2 C 0.47554 0.47458 0.08690 1.00000
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