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Na2CaPrTi4O12

Alexandria ALEX

Alex-ID: agm011340211 · Space group: P1 (#1)

Basic Information

Formula
Na2CaPrTi4O12
Alex-ID
agm011340211
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
233.98
ų
Cell a
5.4773
Å
Cell b
5.4963
Å
Cell c
9.4869
Å
α angle
90.05
°
β angle
106.28
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CaPrTi4O12
Na
2.00 · 10.0%
Ca
1.00 · 5.0%
Pr
1.00 · 5.0%
Ti
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-3.2509
eV/atom
Corrected total energy
-165.5198
eV
Raw total energy
-157.0923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
10.8584
Total magnetisation
0.8853
μB

Additional Information

Prototype ID

ABC2D4E12_1_spg8

Decomposition

Ca2Ti3O8 Na2Ti2O5 NaPrTi2O6 CaTiO3 NaO4

Computed at

2024-05-04 18:16:34.236875

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: agm011340211).

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 agm011340211
data_agm011340211
_cell_length_a     5.47731
_cell_length_b     5.49634
_cell_length_c     9.48689
_cell_angle_alpha  90.05286
_cell_angle_beta   106.27596
_cell_angle_gamma  120.00240
_cell_volume       233.97873
_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 0.48918 0.36862 0.24650 1.00000
  Na2 Na 0.48816 0.86950 0.74874 1.00000
  Ca1 Ca 0.97794 0.59652 0.99195 1.00000
  Pr1 Pr 0.99198 0.11454 0.49725 1.00000
  Ti1 Ti 0.23952 0.23492 0.87883 1.00000
  Ti2 Ti 0.24007 0.73885 0.36501 1.00000
  Ti3 Ti 0.73211 0.98363 0.11869 1.00000
  Ti4 Ti 0.74235 0.49322 0.63031 1.00000
  O1 O 0.52106 0.44856 0.75929 1.00000
  O2 O 0.54136 0.96013 0.26752 1.00000
  O3 O 0.45043 0.60905 0.02185 1.00000
  O4 O 0.46413 0.11754 0.51985 1.00000
  O5 O 0.53961 0.15117 0.98879 1.00000
  O6 O 0.53529 0.64955 0.48996 1.00000
  O7 O 0.04347 0.90710 0.72614 1.00000
  O8 O 0.04649 0.40807 0.22708 1.00000
  O9 O 0.98213 0.36871 0.76428 1.00000
  O10 O 0.98725 0.88096 0.26902 1.00000
  O11 O 0.98977 0.04025 0.99408 1.00000
  O12 O 0.99769 0.55914 0.49486 1.00000
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