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Na2Tb(ErSe2)3

Alexandria ALEX

Alex-ID: agm027840407 · Space group: C2/m (#12)

Basic Information

Formula
Na2Tb(ErSe2)3
Alex-ID
agm027840407
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.79
ų
Cell a
9.2067
Å
Cell b
9.2067
Å
Cell c
8.3107
Å
α angle
76.05
°
β angle
103.95
°
γ angle
154.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tb(ErSe2)3
Na
2.00 · 16.7%
Tb
1.00 · 8.3%
Er
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-1.7064
eV/atom
Corrected total energy
-62.3793
eV
Raw total energy
-62.3793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
3.3954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Tb4ErSe5 NaErSe2 NaEr2Se3

Computed at

2025-03-16 08:20:52

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: agm027840407).

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 agm027840407
data_agm027840407
_cell_length_a     9.20667
_cell_length_b     9.20667
_cell_length_c     8.31072
_cell_angle_alpha  76.05342
_cell_angle_beta   103.94658
_cell_angle_gamma  154.50675
_cell_volume       293.79133
_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 0.17143 0.82857 0.84672 1.00000
  Na2 Na 0.82857 0.17143 0.15328 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.16622 0.83378 0.33950 1.00000
  Er3 Er 0.83378 0.16622 0.66050 1.00000
  Se1 Se 0.66763 0.33237 0.58273 1.00000
  Se2 Se 0.33784 0.66216 0.90159 1.00000
  Se3 Se 0.33237 0.66763 0.41727 1.00000
  Se4 Se 0.99989 0.00011 0.24687 1.00000
  Se5 Se 0.00011 0.99989 0.75313 1.00000
  Se6 Se 0.66216 0.33784 0.09841 1.00000
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