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NaGd2CuTe4

Alexandria ALEX

Alex-ID: agm077955489 · Space group: Cmcm (#63)

Basic Information

Formula
NaGd2CuTe4
Alex-ID
agm077955489
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
490.87
ų
Cell a
7.6414
Å
Cell b
7.6414
Å
Cell c
15.4051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaGd2CuTe4
Na
2.00 · 12.5%
Gd
4.00 · 25.0%
Cu
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-1.1057
eV/atom
Corrected total energy
-110.1066
eV
Raw total energy
-110.1066
eV

Electronic Structure

Indirect band gap
0.3667
eV
Direct band gap
0.3755
eV
DOS at Fermi level
-2.3269
Total magnetisation
28.0050
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

GdTe2 NaGdTe2 Cu

Computed at

2025-01-09 19:10:25

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: agm077955489).

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 agm077955489
data_agm077955489
_cell_length_a     7.64144
_cell_length_b     7.64144
_cell_length_c     15.40506
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.92794
_cell_volume       490.86593
_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 0.38044 0.61956 0.25000 1.00000
  Na2 Na 0.61956 0.38044 0.75000 1.00000
  Gd1 Gd 0.13582 0.86418 0.06807 1.00000
  Gd2 Gd 0.86418 0.13582 0.93193 1.00000
  Gd3 Gd 0.86418 0.13582 0.56807 1.00000
  Gd4 Gd 0.13582 0.86418 0.43193 1.00000
  Cu1 Cu 0.34618 0.65382 0.75000 1.00000
  Cu2 Cu 0.65382 0.34618 0.25000 1.00000
  Te1 Te 0.22548 0.77452 0.61960 1.00000
  Te2 Te 0.77452 0.22548 0.38040 1.00000
  Te3 Te 0.77452 0.22548 0.11960 1.00000
  Te4 Te 0.22548 0.77452 0.88040 1.00000
  Te5 Te 0.50000 0.50000 0.50000 1.00000
  Te6 Te 0.50000 0.50000 0.00000 1.00000
  Te7 Te 0.05062 0.94938 0.25000 1.00000
  Te8 Te 0.94938 0.05062 0.75000 1.00000
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