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CaNbH

Alexandria ALEX

Alex-ID: agm003071069 · Space group: Pmma (#51)

Basic Information

Formula
CaNbH
Alex-ID
agm003071069
Elements
3
Sites
6
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
102.86
ų
Cell a
3.1820
Å
Cell b
6.5974
Å
Cell c
4.8999
Å
α angle
90.00
°
β angle
90.01
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNbH
H
2.00 · 33.3%
Ca
2.00 · 33.3%
Nb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3279
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-30.6266
eV
Raw total energy
-30.6266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
1.9936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2110_spg51

Decomposition

Ca Nb CaH2

Computed at

2023-03-25 23:07:49.171929

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: agm003071069).

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 agm003071069
data_agm003071069
_cell_length_a     3.18197
_cell_length_b     6.59745
_cell_length_c     4.89989
_cell_angle_alpha  89.99994
_cell_angle_beta   90.01301
_cell_angle_gamma  89.79047
_cell_volume       102.86215
_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
  H1 H 0.02409 0.59097 0.65192 1.00000
  H2 H 0.02532 0.03924 0.15194 1.00000
  Ca1 Ca 0.02771 0.97796 0.65199 1.00000
  Ca2 Ca 0.02154 0.65224 0.15199 1.00000
  Nb1 Nb 0.52414 0.22366 0.15200 1.00000
  Nb2 Nb 0.52516 0.40655 0.65200 1.00000
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