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Na2Nd3HoTe6

Alexandria ALEX

Alex-ID: agm004645337 · Space group: C2/m (#12)

Basic Information

Formula
Na2Nd3HoTe6
Alex-ID
agm004645337
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.60
ų
Cell a
7.7436
Å
Cell b
7.7436
Å
Cell c
7.7999
Å
α angle
99.50
°
β angle
99.50
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Nd3HoTe6
Na
2.00 · 16.7%
Nd
3.00 · 25.0%
Ho
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-1.3434
eV/atom
Corrected total energy
-56.5045
eV
Raw total energy
-56.5045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
3.8969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaNd3Te4 NaHoTe2

Computed at

2022-06-27 23:02:41.596046

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: agm004645337).

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 agm004645337
data_agm004645337
_cell_length_a     7.74356
_cell_length_b     7.74356
_cell_length_c     7.79991
_cell_angle_alpha  99.50017
_cell_angle_beta   99.50017
_cell_angle_gamma  119.94313
_cell_volume       382.59766
_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 0.33478 0.66522 0.00000 1.00000
  Na2 Na 0.66522 0.33478 0.00000 1.00000
  Nd1 Nd 0.17056 0.82944 0.50000 1.00000
  Nd2 Nd 0.82944 0.17056 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.91950 0.59231 0.75803 1.00000
  Te2 Te 0.75677 0.75677 0.24769 1.00000
  Te3 Te 0.08050 0.40769 0.24197 1.00000
  Te4 Te 0.59231 0.91950 0.75803 1.00000
  Te5 Te 0.24323 0.24323 0.75231 1.00000
  Te6 Te 0.40769 0.08050 0.24197 1.00000
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