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Ac3OsICl

Alexandria ALEX

Alex-ID: agm005037643 · Space group: P2_1/m (#11)

Basic Information

Formula
Ac3OsICl
Alex-ID
agm005037643
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
464.00
ų
Cell a
4.4093
Å
Cell b
10.1773
Å
Cell c
10.3836
Å
α angle
95.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3OsICl
Ac
6.00 · 50.0%
Os
2.00 · 16.7%
I
2.00 · 16.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-1.0083
eV/atom
Corrected total energy
-64.8176
eV
Raw total energy
-64.8176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0815
eV
DOS at Fermi level
5.1590
Total magnetisation
1.1756
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Ac4Os Ac6Os2I3 Ac2Os2I AcCl3

Computed at

2022-07-05 15:02:36.566505

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: agm005037643).

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 agm005037643
data_agm005037643
_cell_length_a     4.40929
_cell_length_b     10.17727
_cell_length_c     10.38364
_cell_angle_alpha  95.26501
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.99555
_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 0.75000 0.82066 0.14534 1.00000
  Ac2 Ac 0.25000 0.17934 0.85466 1.00000
  Ac3 Ac 0.25000 0.66196 0.42563 1.00000
  Ac4 Ac 0.75000 0.33804 0.57437 1.00000
  Ac5 Ac 0.75000 0.42595 0.14414 1.00000
  Ac6 Ac 0.25000 0.57405 0.85586 1.00000
  Os1 Os 0.25000 0.62636 0.15285 1.00000
  Os2 Os 0.75000 0.37364 0.84715 1.00000
  I1 I 0.25000 0.11438 0.17525 1.00000
  I2 I 0.75000 0.88562 0.82475 1.00000
  Cl1 Cl 0.25000 0.13310 0.56564 1.00000
  Cl2 Cl 0.75000 0.86690 0.43436 1.00000
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