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LaNd2CuSe5

Alexandria ALEX

Alex-ID: agm005155941 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LaNd2CuSe5
Alex-ID
agm005155941
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
464.50
ų
Cell a
4.1171
Å
Cell b
9.5916
Å
Cell c
12.0433
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2CuSe5
La
2.00 · 11.1%
Nd
4.00 · 22.2%
Cu
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-1.5834
eV/atom
Corrected total energy
-100.6714
eV
Raw total energy
-100.6714
eV

Electronic Structure

Indirect band gap
0.3933
eV
Direct band gap
0.3933
eV
DOS at Fermi level
-0.0047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

La10Se19 LaNdSe3 Nd10Se19 Cu

Computed at

2023-01-20 03:45:31.747618

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: agm005155941).

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 agm005155941
data_agm005155941
_cell_length_a     4.11707
_cell_length_b     9.59161
_cell_length_c     12.04332
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.39313
_cell_volume       464.50039
_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
  La1 La 0.80396 0.60791 0.50964 1.00000
  La2 La 0.19604 0.39209 0.00964 1.00000
  Nd1 Nd 0.88666 0.77332 0.80981 1.00000
  Nd2 Nd 0.09987 0.19974 0.68302 1.00000
  Nd3 Nd 0.11334 0.22668 0.30981 1.00000
  Nd4 Nd 0.90013 0.80026 0.18302 1.00000
  Cu1 Cu 0.56422 0.12844 0.95369 1.00000
  Cu2 Cu 0.43578 0.87156 0.45369 1.00000
  Se1 Se 0.36043 0.72085 0.00217 1.00000
  Se2 Se 0.67476 0.34952 0.83583 1.00000
  Se3 Se 0.49847 0.99695 0.77978 1.00000
  Se4 Se 0.29506 0.59011 0.68915 1.00000
  Se5 Se 0.95598 0.91197 0.56088 1.00000
  Se6 Se 0.63957 0.27915 0.50217 1.00000
  Se7 Se 0.32524 0.65048 0.33583 1.00000
  Se8 Se 0.50153 0.00305 0.27978 1.00000
  Se9 Se 0.70494 0.40989 0.18915 1.00000
  Se10 Se 0.04402 0.08803 0.06088 1.00000
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