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CaAcAsO

Alexandria ALEX

Alex-ID: agm005202674 · Space group: P4/nmm (#129)

Basic Information

Formula
CaAcAsO
Alex-ID
agm005202674
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
193.71
ų
Cell a
4.5418
Å
Cell b
4.5418
Å
Cell c
9.3906
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAcAsO
Ca
2.00 · 25.0%
Ac
2.00 · 25.0%
As
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-2.3350
eV/atom
Corrected total energy
-50.1163
eV
Raw total energy
-48.7118
eV

Electronic Structure

Indirect band gap
0.1408
eV
Direct band gap
0.1408
eV
DOS at Fermi level
0.7427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1438_spg59

Decomposition

CaO AcAs

Computed at

2022-07-10 15:49:49.602390

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: agm005202674).

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 agm005202674
data_agm005202674
_cell_length_a     4.54182
_cell_length_b     4.54182
_cell_length_c     9.39058
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.71014
_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 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.50000 0.00000 0.83249 1.00000
  Ac2 Ac 0.00000 0.50000 0.16751 1.00000
  As1 As 0.00000 0.50000 0.80442 1.00000
  As2 As 0.50000 0.00000 0.19558 1.00000
  O1 O 0.00000 0.50000 0.42402 1.00000
  O2 O 0.50000 0.00000 0.57598 1.00000
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