Navigation

HEAS Data Platform · Materials Science Database

Ca2AcIO8

Alexandria ALEX

Alex-ID: agm004904643 · Space group: P2/m (#10)

Basic Information

Formula
Ca2AcIO8
Alex-ID
agm004904643
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
178.82
ų
Cell a
4.7757
Å
Cell b
5.0578
Å
Cell c
7.4086
Å
α angle
90.12
°
β angle
90.03
°
γ angle
92.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AcIO8
Ca
2.00 · 16.7%
Ac
1.00 · 8.3%
I
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2157
eV/atom
Formation energy
-2.2115
eV/atom
Corrected total energy
-75.8661
eV
Raw total energy
-70.2478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.2747
Total magnetisation
0.8702
μB

Additional Information

Prototype ID

ABC2D8_380_spg10

Decomposition

CaAcIO6 Ca5(IO6)2 AcO3

Computed at

2023-01-01 22:25:21.358622

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: agm004904643).

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 agm004904643
data_agm004904643
_cell_length_a     4.77567
_cell_length_b     5.05782
_cell_length_c     7.40863
_cell_angle_alpha  90.11701
_cell_angle_beta   90.02936
_cell_angle_gamma  92.18208
_cell_volume       178.82127
_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 0.50080 0.50110 0.77135 1.00000
  Ca2 Ca 0.49920 0.49890 0.22865 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.12983 0.78389 0.19064 1.00000
  O2 O 0.67001 0.78593 0.00116 1.00000
  O3 O 0.87273 0.21803 0.19109 1.00000
  O4 O 0.87017 0.21611 0.80936 1.00000
  O5 O 0.32999 0.21407 0.99884 1.00000
  O6 O 0.12727 0.78197 0.80891 1.00000
  O7 O 0.52432 0.74053 0.49993 1.00000
  O8 O 0.47568 0.25947 0.50007 1.00000
Get direct link