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CaAc2BO5

Alexandria ALEX

Alex-ID: agm005144997 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
CaAc2BO5
Alex-ID
agm005144997
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
270.22
ų
Cell a
5.3224
Å
Cell b
7.1253
Å
Cell c
7.1253
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc2BO5
Ca
2.00 · 11.1%
Ac
4.00 · 22.2%
B
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.7256
eV/atom
Formation energy
-2.7260
eV/atom
Corrected total energy
-132.4419
eV
Raw total energy
-125.4190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
5.6410
Total magnetisation
1.5333
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

AcBO3 Ac2O3 AcB6 CaO

Computed at

2023-01-21 02:25:18.968360

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: agm005144997).

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 agm005144997
data_agm005144997
_cell_length_a     5.32245
_cell_length_b     7.12534
_cell_length_c     7.12534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.22315
_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 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.67896 0.17896 1.00000
  Ac2 Ac 0.50000 0.17896 0.32104 1.00000
  Ac3 Ac 0.50000 0.82104 0.67896 1.00000
  Ac4 Ac 0.50000 0.32104 0.82104 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  B2 B 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.21522 0.11529 0.61529 1.00000
  O4 O 0.21522 0.88471 0.38471 1.00000
  O5 O 0.21522 0.38471 0.11529 1.00000
  O6 O 0.21522 0.61529 0.88471 1.00000
  O7 O 0.78478 0.11529 0.61529 1.00000
  O8 O 0.78478 0.61529 0.88471 1.00000
  O9 O 0.78478 0.88471 0.38471 1.00000
  O10 O 0.78478 0.38471 0.11529 1.00000
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