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Ca(NbFe)2

Alexandria ALEX

Alex-ID: agm005506261 · Space group: P4/mbm (#127)

Basic Information

Formula
Ca(NbFe)2
Alex-ID
agm005506261
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
166.90
ų
Cell a
7.6276
Å
Cell b
7.6276
Å
Cell c
2.8687
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(NbFe)2
Ca
2.00 · 20.0%
Nb
4.00 · 40.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4011
eV/atom
Formation energy
0.2966
eV/atom
Corrected total energy
-75.1676
eV
Raw total energy
-75.1676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
10.4010
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Nb6Fe7 Ca Nb

Computed at

2023-03-19 17:01:07.533952

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: agm005506261).

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 agm005506261
data_agm005506261
_cell_length_a     7.62759
_cell_length_b     7.62759
_cell_length_c     2.86869
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.90091
_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 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.85509 0.35509 0.00000 1.00000
  Nb2 Nb 0.64491 0.85509 0.00000 1.00000
  Nb3 Nb 0.14491 0.64491 0.00000 1.00000
  Nb4 Nb 0.35509 0.14491 0.00000 1.00000
  Fe1 Fe 0.64173 0.14173 0.50000 1.00000
  Fe2 Fe 0.85827 0.64173 0.50000 1.00000
  Fe3 Fe 0.35827 0.85827 0.50000 1.00000
  Fe4 Fe 0.14173 0.35827 0.50000 1.00000
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