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CaNdCuSe3

Alexandria ALEX

Alex-ID: agm051237602 · Space group: P2_1/m (#11)

Basic Information

Formula
CaNdCuSe3
Alex-ID
agm051237602
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
299.85
ų
Cell a
4.0172
Å
Cell b
8.4649
Å
Cell c
8.9768
Å
α angle
79.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNdCuSe3
Ca
2.00 · 16.7%
Nd
2.00 · 16.7%
Cu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-1.4862
eV/atom
Corrected total energy
-60.6467
eV
Raw total energy
-60.6467
eV

Electronic Structure

Indirect band gap
0.8132
eV
Direct band gap
0.8265
eV
DOS at Fermi level
-0.0424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_45_spg11

Decomposition

Cu3Se2 Nd10Se19 CaSe Cu

Computed at

2024-10-26 11:42:08.767254

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: agm051237602).

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 agm051237602
data_agm051237602
_cell_length_a     4.01721
_cell_length_b     8.46492
_cell_length_c     8.97679
_cell_angle_alpha  79.20108
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.85336
_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 0.75000 0.66184 0.83289 1.00000
  Ca2 Ca 0.25000 0.33816 0.16711 1.00000
  Nd1 Nd 0.75000 0.17538 0.76015 1.00000
  Nd2 Nd 0.25000 0.82462 0.23985 1.00000
  Cu1 Cu 0.75000 0.07569 0.42068 1.00000
  Cu2 Cu 0.25000 0.92431 0.57932 1.00000
  Se1 Se 0.25000 0.91128 0.86034 1.00000
  Se2 Se 0.75000 0.08872 0.13966 1.00000
  Se3 Se 0.75000 0.77482 0.50186 1.00000
  Se4 Se 0.25000 0.22518 0.49814 1.00000
  Se5 Se 0.25000 0.40908 0.83531 1.00000
  Se6 Se 0.75000 0.59092 0.16469 1.00000
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