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Na3Pm(ErTe3)2

Alexandria ALEX

Alex-ID: agm017423697 · Space group: C2/m (#12)

Basic Information

Formula
Na3Pm(ErTe3)2
Alex-ID
agm017423697
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.78
ų
Cell a
10.1605
Å
Cell b
10.1605
Å
Cell c
9.1465
Å
α angle
74.72
°
β angle
74.72
°
γ angle
25.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pm(ErTe3)2
Na
3.00 · 25.0%
Pm
1.00 · 8.3%
Er
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.3099
eV/atom
Corrected total energy
-52.4019
eV
Raw total energy
-52.4019
eV

Electronic Structure

Indirect band gap
1.1425
eV
Direct band gap
1.2265
eV
DOS at Fermi level
-0.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

NaPmTe2 NaErTe2

Computed at

2024-11-15 09:13:57.101817

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: agm017423697).

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 agm017423697
data_agm017423697
_cell_length_a     10.16055
_cell_length_b     10.16055
_cell_length_c     9.14647
_cell_angle_alpha  74.72454
_cell_angle_beta   74.72454
_cell_angle_gamma  25.24623
_cell_volume       387.77627
_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 0.50000 1.00000
  Na2 Na 0.16560 0.16560 0.16740 1.00000
  Na3 Na 0.83440 0.83440 0.83260 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.16779 0.16779 0.66525 1.00000
  Er2 Er 0.83221 0.83221 0.33475 1.00000
  Te1 Te 0.66557 0.66557 0.90172 1.00000
  Te2 Te 0.32878 0.32878 0.57094 1.00000
  Te3 Te 0.33443 0.33443 0.09828 1.00000
  Te4 Te 0.99405 0.99405 0.24794 1.00000
  Te5 Te 0.00595 0.00595 0.75206 1.00000
  Te6 Te 0.67122 0.67122 0.42906 1.00000
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