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Na12Te5P2

Alexandria ALEX

Alex-ID: agm005651917 · Space group: C2/m (#12)

Basic Information

Formula
Na12Te5P2
Alex-ID
agm005651917
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
625.27
ų
Cell a
7.2756
Å
Cell b
9.3104
Å
Cell c
10.5555
Å
α angle
106.70
°
β angle
90.00
°
γ angle
113.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na12Te5P2
Na
12.00 · 63.2%
Te
5.00 · 26.3%
P
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-0.7015
eV/atom
Corrected total energy
-55.6854
eV
Raw total energy
-55.6854
eV

Electronic Structure

Indirect band gap
0.5704
eV
Direct band gap
0.5888
eV
DOS at Fermi level
-0.2983
Total magnetisation
2.0024
μB

Additional Information

Prototype ID

A2B5C12_85_spg12

Decomposition

Na2Te NaP

Computed at

2023-06-25 23:42:05.919866

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: agm005651917).

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 agm005651917
data_agm005651917
_cell_length_a     7.27557
_cell_length_b     9.31043
_cell_length_c     10.55550
_cell_angle_alpha  106.70404
_cell_angle_beta   90.00000
_cell_angle_gamma  112.99940
_cell_volume       625.26966
_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 0.93473 0.86945 0.20694 1.00000
  Na2 Na 0.08263 0.64600 0.89863 1.00000
  Na3 Na 0.56337 0.64600 0.89863 1.00000
  Na4 Na 0.09963 0.69111 0.43988 1.00000
  Na5 Na 0.59148 0.69111 0.43988 1.00000
  Na6 Na 0.49108 0.98216 0.79995 1.00000
  Na7 Na 0.50892 0.01784 0.20005 1.00000
  Na8 Na 0.90037 0.30889 0.56012 1.00000
  Na9 Na 0.40852 0.30889 0.56012 1.00000
  Na10 Na 0.91737 0.35400 0.10137 1.00000
  Na11 Na 0.43663 0.35400 0.10137 1.00000
  Na12 Na 0.06527 0.13055 0.79306 1.00000
  Te1 Te 0.30991 0.61983 0.65543 1.00000
  Te2 Te 0.32770 0.65540 0.16153 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.67230 0.34460 0.83847 1.00000
  Te5 Te 0.69009 0.38017 0.34457 1.00000
  P1 P 0.85600 0.00000 0.00000 1.00000
  P2 P 0.14400 1.00000 1.00000 1.00000
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