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NaCa3Co

Alexandria ALEX

Alex-ID: agm005865637 · Space group: P2_1/m (#11)

Basic Information

Formula
NaCa3Co
Alex-ID
agm005865637
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
329.93
ų
Cell a
4.0187
Å
Cell b
10.3552
Å
Cell c
9.2341
Å
α angle
120.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCa3Co
Na
2.00 · 20.0%
Ca
6.00 · 60.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
0.0660
eV/atom
Corrected total energy
-28.2375
eV
Raw total energy
-28.2375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
8.7924
Total magnetisation
1.0845
μB

Additional Information

Prototype ID

ABC3_7390_spg11

Decomposition

Na Ca Co

Computed at

2023-07-04 19:37:02.820626

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: agm005865637).

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 agm005865637
data_agm005865637
_cell_length_a     4.01874
_cell_length_b     10.35517
_cell_length_c     9.23412
_cell_angle_alpha  120.84144
_cell_angle_beta   89.99996
_cell_angle_gamma  90.00008
_cell_volume       329.93461
_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 0.69549 0.09565 0.58638 1.00000
  Na2 Na 0.19550 0.32591 0.96770 1.00000
  Ca1 Ca 0.19550 0.02859 0.23440 1.00000
  Ca2 Ca 0.19550 0.43590 0.66229 1.00000
  Ca3 Ca 0.19550 0.74238 0.51228 1.00000
  Ca4 Ca 0.69550 0.98566 0.89179 1.00000
  Ca5 Ca 0.69550 0.67917 0.04180 1.00000
  Ca6 Ca 0.69550 0.39296 0.31967 1.00000
  Co1 Co 0.69550 0.67259 0.71694 1.00000
  Co2 Co 0.19550 0.74897 0.83714 1.00000
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