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Na3Tm(ZrTe3)2

Alexandria ALEX

Alex-ID: agm004645232 · Space group: C2/m (#12)

Basic Information

Formula
Na3Tm(ZrTe3)2
Alex-ID
agm004645232
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.01
ų
Cell a
7.2513
Å
Cell b
7.2513
Å
Cell c
8.1269
Å
α angle
98.58
°
β angle
98.58
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tm(ZrTe3)2
Na
3.00 · 25.0%
Tm
1.00 · 8.3%
Zr
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-1.0153
eV/atom
Corrected total energy
-56.5587
eV
Raw total energy
-56.5587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
6.0957
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Zr3Te4 Na(ZrTe2)2 Na2Te NaTmTe2

Computed at

2022-06-28 01:17:55.222874

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: agm004645232).

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 agm004645232
data_agm004645232
_cell_length_a     7.25131
_cell_length_b     7.25131
_cell_length_c     8.12685
_cell_angle_alpha  98.57743
_cell_angle_beta   98.57743
_cell_angle_gamma  120.05167
_cell_volume       353.01265
_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 0.16316 0.83684 0.50000 1.00000
  Na2 Na 0.83684 0.16316 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.33239 0.66761 0.00000 1.00000
  Zr2 Zr 0.66761 0.33239 0.00000 1.00000
  Te1 Te 0.92373 0.58265 0.77232 1.00000
  Te2 Te 0.73390 0.73390 0.22631 1.00000
  Te3 Te 0.07627 0.41735 0.22768 1.00000
  Te4 Te 0.58265 0.92373 0.77232 1.00000
  Te5 Te 0.26610 0.26610 0.77369 1.00000
  Te6 Te 0.41735 0.07627 0.22768 1.00000
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