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NaSmErTmTe4

Alexandria ALEX

Alex-ID: agm120250422 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
NaSmErTmTe4
Alex-ID
agm120250422
Elements
5
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
240.40
ų
Cell a
7.6383
Å
Cell b
4.3445
Å
Cell c
7.6529
Å
α angle
90.00
°
β angle
108.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSmErTmTe4
Na
1.00 · 12.5%
Sm
1.00 · 12.5%
Er
1.00 · 12.5%
Tm
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-1.2936
eV/atom
Corrected total energy
-37.9923
eV
Raw total energy
-37.9923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
2.9197
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCDE4_85_spg8

Decomposition

NaTmTe2 SmErTe2

Computed at

2025-07-01 06:05:37

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: agm120250422).

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 agm120250422
data_agm120250422
_cell_length_a     7.63833
_cell_length_b     4.34448
_cell_length_c     7.65295
_cell_angle_alpha  90.00000
_cell_angle_beta   108.81099
_cell_angle_gamma  90.00000
_cell_volume       240.39533
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.74529 0.00000 0.74107 1.00000
  Te2 Te 0.25471 0.00000 0.25893 1.00000
  Te3 Te 0.75378 0.50000 0.26061 1.00000
  Te4 Te 0.24622 0.50000 0.73939 1.00000
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