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Na3Tb(PmTe3)2

Alexandria ALEX

Alex-ID: agm019856971 · Space group: C2/m (#12)

Basic Information

Formula
Na3Tb(PmTe3)2
Alex-ID
agm019856971
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.57
ų
Cell a
10.2213
Å
Cell b
10.2213
Å
Cell c
9.1828
Å
α angle
75.37
°
β angle
75.37
°
γ angle
25.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tb(PmTe3)2
Na
3.00 · 25.0%
Tb
1.00 · 8.3%
Pm
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.3259
eV/atom
Corrected total energy
-52.8519
eV
Raw total energy
-52.8519
eV

Electronic Structure

Indirect band gap
1.1187
eV
Direct band gap
1.2583
eV
DOS at Fermi level
-0.0024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

NaPmTe2 NaTbTe2

Computed at

2024-11-15 09:07:08.384340

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: agm019856971).

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 agm019856971
data_agm019856971
_cell_length_a     10.22132
_cell_length_b     10.22132
_cell_length_c     9.18279
_cell_angle_alpha  75.36673
_cell_angle_beta   75.36673
_cell_angle_gamma  25.40645
_cell_volume       397.56546
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.16749 0.16749 0.66582 1.00000
  Na3 Na 0.83251 0.83251 0.33418 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.16596 0.16596 0.16766 1.00000
  Pm2 Pm 0.83404 0.83404 0.83234 1.00000
  Te1 Te 0.66187 0.66187 0.41232 1.00000
  Te2 Te 0.33073 0.33073 0.07721 1.00000
  Te3 Te 0.33813 0.33813 0.58768 1.00000
  Te4 Te 0.99817 0.99817 0.73739 1.00000
  Te5 Te 0.00183 0.00183 0.26261 1.00000
  Te6 Te 0.66927 0.66927 0.92279 1.00000
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