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NaCrAgTe3

Alexandria ALEX

Alex-ID: agm005035644 · Space group: P2_1/m (#11)

Basic Information

Formula
NaCrAgTe3
Alex-ID
agm005035644
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
319.28
ų
Cell a
4.0069
Å
Cell b
8.4601
Å
Cell c
9.8448
Å
α angle
106.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCrAgTe3
Na
2.00 · 16.7%
Cr
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.3271
eV/atom
Corrected total energy
-50.3631
eV
Raw total energy
-50.3631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
4.5739
Total magnetisation
5.0627
μB

Additional Information

Prototype ID

ABCD3_406_spg11

Decomposition

Na(CrTe2)2 Cr2AgTe4 NaTe3 NaAgTe

Computed at

2022-07-06 05:29:15.352307

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: agm005035644).

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 agm005035644
data_agm005035644
_cell_length_a     4.00689
_cell_length_b     8.46012
_cell_length_c     9.84483
_cell_angle_alpha  106.91880
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.28288
_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 0.75000 0.79570 0.73038 1.00000
  Na2 Na 0.25000 0.20430 0.26962 1.00000
  Cr1 Cr 0.25000 0.67599 0.15464 1.00000
  Cr2 Cr 0.75000 0.32401 0.84536 1.00000
  Ag1 Ag 0.25000 0.06322 0.60648 1.00000
  Ag2 Ag 0.75000 0.93678 0.39352 1.00000
  Te1 Te 0.25000 0.71712 0.44285 1.00000
  Te2 Te 0.75000 0.87504 0.10401 1.00000
  Te3 Te 0.75000 0.44699 0.13920 1.00000
  Te4 Te 0.75000 0.28288 0.55715 1.00000
  Te5 Te 0.25000 0.55301 0.86080 1.00000
  Te6 Te 0.25000 0.12496 0.89599 1.00000
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