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Ca3(PrNb)2

Alexandria ALEX

Alex-ID: agm009657434 · Space group: Cmmm (#65)

Basic Information

Formula
Ca3(PrNb)2
Alex-ID
agm009657434
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
214.89
ų
Cell a
14.1138
Å
Cell b
14.1138
Å
Cell c
3.3886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(PrNb)2
Ca
3.00 · 42.9%
Pr
2.00 · 28.6%
Nb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.5446
eV/atom
Formation energy
0.5446
eV/atom
Corrected total energy
-31.9014
eV
Raw total energy
-31.9014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
9.9237
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_3348_spg164

Decomposition

Ca Pr Nb

Computed at

2024-07-01 13:37:35.130292

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: agm009657434).

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 agm009657434
data_agm009657434
_cell_length_a     14.11379
_cell_length_b     14.11379
_cell_length_c     3.38860
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.43667
_cell_volume       214.88970
_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 0.08611 0.91389 0.50000 1.00000
  Ca2 Ca 0.91389 0.08611 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.20582 0.79418 0.50000 1.00000
  Pr2 Pr 0.79418 0.20582 0.50000 1.00000
  Nb1 Nb 0.34537 0.65463 0.00000 1.00000
  Nb2 Nb 0.65463 0.34537 0.00000 1.00000
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