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CaNdAgTe3

Alexandria ALEX

Alex-ID: agm005035697 · Space group: P2_1/m (#11)

Basic Information

Formula
CaNdAgTe3
Alex-ID
agm005035697
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
374.32
ų
Cell a
4.3244
Å
Cell b
8.9487
Å
Cell c
9.8949
Å
α angle
102.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNdAgTe3
Ca
2.00 · 16.7%
Nd
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.1728
eV/atom
Corrected total energy
-52.1750
eV
Raw total energy
-52.1750
eV

Electronic Structure

Indirect band gap
0.6073
eV
Direct band gap
0.7342
eV
DOS at Fermi level
-0.0402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Nd8Te15 Nd(AgTe)3 CaTe Ag

Computed at

2022-07-05 12:26:03.845030

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: agm005035697).

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 agm005035697
data_agm005035697
_cell_length_a     4.32438
_cell_length_b     8.94873
_cell_length_c     9.89492
_cell_angle_alpha  102.15720
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       374.32332
_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
  Ca1 Ca 0.25000 0.66783 0.16950 1.00000
  Ca2 Ca 0.75000 0.33217 0.83050 1.00000
  Nd1 Nd 0.25000 0.18373 0.24434 1.00000
  Nd2 Nd 0.75000 0.81627 0.75566 1.00000
  Ag1 Ag 0.25000 0.08142 0.58294 1.00000
  Ag2 Ag 0.75000 0.91858 0.41706 1.00000
  Te1 Te 0.75000 0.91789 0.12970 1.00000
  Te2 Te 0.25000 0.08211 0.87030 1.00000
  Te3 Te 0.25000 0.74328 0.50150 1.00000
  Te4 Te 0.75000 0.25672 0.49850 1.00000
  Te5 Te 0.75000 0.40974 0.15717 1.00000
  Te6 Te 0.25000 0.59026 0.84283 1.00000
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