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Na3Ce2PmTe6

Alexandria ALEX

Alex-ID: agm036951012 · Space group: C2/m (#12)

Basic Information

Formula
Na3Ce2PmTe6
Alex-ID
agm036951012
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.54
ų
Cell a
10.2522
Å
Cell b
10.2522
Å
Cell c
9.1825
Å
α angle
76.54
°
β angle
76.54
°
γ angle
25.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ce2PmTe6
Na
3.00 · 25.0%
Ce
2.00 · 16.7%
Pm
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.2814
eV/atom
Corrected total energy
-54.8027
eV
Raw total energy
-54.8027
eV

Electronic Structure

Indirect band gap
0.0392
eV
Direct band gap
0.0502
eV
DOS at Fermi level
13.2800
Total magnetisation
2.0107
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

NaCeTe2 NaPmTe2

Computed at

2024-10-15 22:39:06.155210

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: agm036951012).

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 agm036951012
data_agm036951012
_cell_length_a     10.25222
_cell_length_b     10.25222
_cell_length_c     9.18254
_cell_angle_alpha  76.53753
_cell_angle_beta   76.53753
_cell_angle_gamma  25.70665
_cell_volume       406.53960
_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 0.83318 0.83318 0.33282 1.00000
  Na3 Na 0.16682 0.16682 0.66718 1.00000
  Ce1 Ce 0.83394 0.83394 0.83199 1.00000
  Ce2 Ce 0.16606 0.16606 0.16801 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.33661 0.33661 0.58721 1.00000
  Te2 Te 0.66899 0.66899 0.92281 1.00000
  Te3 Te 0.66339 0.66339 0.41279 1.00000
  Te4 Te 0.00169 0.00169 0.25818 1.00000
  Te5 Te 0.99831 0.99831 0.74182 1.00000
  Te6 Te 0.33101 0.33101 0.07719 1.00000
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