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NaAcCo

Alexandria ALEX

Alex-ID: agm005659381 · Space group: Cmcm (#63)

Basic Information

Formula
NaAcCo
Alex-ID
agm005659381
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
186.25
ų
Cell a
4.1351
Å
Cell b
4.1953
Å
Cell c
10.9390
Å
α angle
101.05
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAcCo
Na
2.00 · 33.3%
Ac
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
0.0242
eV/atom
Corrected total energy
-24.9573
eV
Raw total energy
-24.9573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
5.2880
Total magnetisation
1.3975
μB

Additional Information

Prototype ID

ABC_8744_spg11

Decomposition

AcCo Na

Computed at

2023-06-19 11:04:08.142969

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: agm005659381).

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 agm005659381
data_agm005659381
_cell_length_a     4.13505
_cell_length_b     4.19526
_cell_length_c     10.93900
_cell_angle_alpha  101.05078
_cell_angle_beta   89.99107
_cell_angle_gamma  89.99857
_cell_volume       186.24709
_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
  Na1 Na 0.84668 0.78927 0.00147 1.00000
  Na2 Na 0.34745 0.19966 0.82207 1.00000
  Ac1 Ac 0.34679 0.41683 0.25493 1.00000
  Ac2 Ac 0.84681 0.57340 0.56862 1.00000
  Co1 Co 0.34673 0.01584 0.45316 1.00000
  Co2 Co 0.84675 0.97454 0.37039 1.00000
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