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Ca8Ac4O

Alexandria ALEX

Alex-ID: agm097699768 · Space group: Amm2 (#38)

Basic Information

Formula
Ca8Ac4O
Alex-ID
agm097699768
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
525.79
ų
Cell a
12.6025
Å
Cell b
12.6025
Å
Cell c
3.8192
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Ac4O
Ca
8.00 · 61.5%
Ac
4.00 · 30.8%
O
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-0.4245
eV/atom
Corrected total energy
-42.9272
eV
Raw total energy
-42.2249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
16.8487
Total magnetisation
0.0073
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

Ca Ac CaO

Computed at

2025-06-17 22:52:57

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: agm097699768).

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 agm097699768
data_agm097699768
_cell_length_a     12.60245
_cell_length_b     12.60245
_cell_length_c     3.81916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.90738
_cell_volume       525.79158
_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 0.84045 0.18190 0.00000 1.00000
  Ca2 Ca 0.34409 0.17352 0.00000 1.00000
  Ca3 Ca 0.34595 0.67501 0.00000 1.00000
  Ca4 Ca 0.84300 0.68147 0.00000 1.00000
  Ca5 Ca 0.17352 0.34409 0.00000 1.00000
  Ca6 Ca 0.67501 0.34595 0.00000 1.00000
  Ca7 Ca 0.68147 0.84300 0.00000 1.00000
  Ca8 Ca 0.18190 0.84045 0.00000 1.00000
  Ac1 Ac 0.99531 0.99531 0.50000 1.00000
  Ac2 Ac 0.51537 0.01101 0.50000 1.00000
  Ac3 Ac 0.49923 0.49923 0.50000 1.00000
  Ac4 Ac 0.01101 0.51537 0.50000 1.00000
  O1 O 0.87708 0.87708 0.00000 1.00000
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