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Ca2Ac6B

Alexandria ALEX

Alex-ID: agm097125579 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ca2Ac6B
Alex-ID
agm097125579
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
367.84
ų
Cell a
5.6989
Å
Cell b
5.6989
Å
Cell c
11.3260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ac6B
Ca
2.00 · 22.2%
Ac
6.00 · 66.7%
B
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
0.1177
eV/atom
Corrected total energy
-34.2733
eV
Raw total energy
-34.2733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2409
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

AcB6 Ca Ac

Computed at

2025-04-06 17:13:40

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: agm097125579).

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 agm097125579
data_agm097125579
_cell_length_a     5.69890
_cell_length_b     5.69890
_cell_length_c     11.32602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       367.84028
_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 0.50000 0.50000 0.74425 1.00000
  Ca2 Ca 0.50000 0.50000 0.25575 1.00000
  Ac1 Ac 0.00000 0.00000 0.75103 1.00000
  Ac2 Ac 0.00000 0.00000 0.24897 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Ac4 Ac 0.50000 0.00000 0.50000 1.00000
  Ac5 Ac 0.00000 0.50000 0.00000 1.00000
  Ac6 Ac 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
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