Navigation

HEAS Data Platform · Materials Science Database

Na3Pm(BiTe3)2

Alexandria ALEX

Alex-ID: agm004645271 · Space group: C2/m (#12)

Basic Information

Formula
Na3Pm(BiTe3)2
Alex-ID
agm004645271
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.09
ų
Cell a
7.8358
Å
Cell b
7.8358
Å
Cell c
8.0373
Å
α angle
99.34
°
β angle
99.34
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pm(BiTe3)2
Na
3.00 · 25.0%
Pm
1.00 · 8.3%
Bi
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.8004
eV/atom
Corrected total energy
-44.9243
eV
Raw total energy
-44.9243
eV

Electronic Structure

Indirect band gap
1.7346
eV
Direct band gap
1.8866
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaBiTe2 NaPmTe2

Computed at

2022-06-28 00:55:32.504924

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: agm004645271).

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 agm004645271
data_agm004645271
_cell_length_a     7.83577
_cell_length_b     7.83577
_cell_length_c     8.03735
_cell_angle_alpha  99.34168
_cell_angle_beta   99.34168
_cell_angle_gamma  120.02830
_cell_volume       404.08845
_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 0.17111 0.82889 0.50000 1.00000
  Na2 Na 0.82889 0.17111 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.33381 0.66619 0.00000 1.00000
  Bi2 Bi 0.66619 0.33381 0.00000 1.00000
  Te1 Te 0.92171 0.58630 0.76424 1.00000
  Te2 Te 0.74428 0.74428 0.23843 1.00000
  Te3 Te 0.07829 0.41370 0.23576 1.00000
  Te4 Te 0.58630 0.92171 0.76424 1.00000
  Te5 Te 0.25572 0.25572 0.76157 1.00000
  Te6 Te 0.41370 0.07829 0.23576 1.00000
Get direct link