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Ac3In2Os

Alexandria ALEX

Alex-ID: agm017356459 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ac3In2Os
Alex-ID
agm017356459
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
806.47
ų
Cell a
4.2522
Å
Cell b
13.8218
Å
Cell c
13.7216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3In2Os
Ac
12.00 · 50.0%
In
8.00 · 33.3%
Os
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.2215
eV/atom
Corrected total energy
-121.6927
eV
Raw total energy
-121.6927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1912_spg62

Decomposition

Ac4InOs AcIn Os

Computed at

2025-04-14 02:40:40

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: agm017356459).

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 agm017356459
data_agm017356459
_cell_length_a     4.25224
_cell_length_b     13.82175
_cell_length_c     13.72160
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       806.46643
_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 0.25000 0.95948 0.37301 1.00000
  Ac2 Ac 0.75000 0.04052 0.62699 1.00000
  Ac3 Ac 0.75000 0.54052 0.87301 1.00000
  Ac4 Ac 0.25000 0.45948 0.12699 1.00000
  Ac5 Ac 0.25000 0.75955 0.71823 1.00000
  Ac6 Ac 0.75000 0.24045 0.28177 1.00000
  Ac7 Ac 0.75000 0.74045 0.21823 1.00000
  Ac8 Ac 0.25000 0.25955 0.78177 1.00000
  Ac9 Ac 0.25000 0.61859 0.46394 1.00000
  Ac10 Ac 0.75000 0.38141 0.53606 1.00000
  Ac11 Ac 0.75000 0.88141 0.96394 1.00000
  Ac12 Ac 0.25000 0.11859 0.03606 1.00000
  In1 In 0.25000 0.51252 0.68638 1.00000
  In2 In 0.75000 0.48748 0.31362 1.00000
  In3 In 0.75000 0.98748 0.18638 1.00000
  In4 In 0.25000 0.01252 0.81362 1.00000
  In5 In 0.25000 0.68671 0.01064 1.00000
  In6 In 0.75000 0.31329 0.98936 1.00000
  In7 In 0.75000 0.81329 0.51064 1.00000
  In8 In 0.25000 0.18671 0.48936 1.00000
  Os1 Os 0.25000 0.85653 0.11975 1.00000
  Os2 Os 0.75000 0.14347 0.88025 1.00000
  Os3 Os 0.75000 0.64347 0.61975 1.00000
  Os4 Os 0.25000 0.35653 0.38025 1.00000
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