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GdCuPbSe3

Alexandria ALEX

Alex-ID: agm002209342 · Space group: C2/m (#12)

Basic Information

Formula
GdCuPbSe3
Alex-ID
agm002209342
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.38
ų
Cell a
4.0936
Å
Cell b
7.1827
Å
Cell c
10.7559
Å
α angle
86.13
°
β angle
90.00
°
γ angle
73.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdCuPbSe3
Pb
2.00 · 16.7%
Gd
2.00 · 16.7%
Cu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0176
eV/atom
Corrected total energy
-76.9258
eV
Raw total energy
-76.9258
eV

Electronic Structure

Indirect band gap
0.8804
eV
Direct band gap
0.9310
eV
DOS at Fermi level
-0.0807
Total magnetisation
13.9715
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

GdCuPbSe3

Computed at

2023-03-25 10:12:28.520494

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: agm002209342).

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 agm002209342
data_agm002209342
_cell_length_a     4.09358
_cell_length_b     7.18274
_cell_length_c     10.75594
_cell_angle_alpha  86.12552
_cell_angle_beta   90.00223
_cell_angle_gamma  73.43704
_cell_volume       302.38099
_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
  Pb1 Pb 0.24437 0.01392 0.76103 1.00000
  Pb2 Pb 0.75576 0.98588 0.21510 1.00000
  Gd1 Gd 0.00010 0.49985 0.48804 1.00000
  Gd2 Gd 0.00004 0.49993 0.98803 1.00000
  Cu1 Cu 0.52596 0.44802 0.73893 1.00000
  Cu2 Cu 0.47395 0.55182 0.23728 1.00000
  Se1 Se 0.08111 0.33745 0.24439 1.00000
  Se2 Se 0.91891 0.66236 0.73167 1.00000
  Se3 Se 0.36105 0.77772 0.04541 1.00000
  Se4 Se 0.36125 0.77725 0.40321 1.00000
  Se5 Se 0.63907 0.22208 0.93074 1.00000
  Se6 Se 0.63891 0.22253 0.57297 1.00000
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