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LiCe2NdS5

Alexandria ALEX

Alex-ID: agm005159135 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiCe2NdS5
Alex-ID
agm005159135
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
401.46
ų
Cell a
4.0105
Å
Cell b
8.5618
Å
Cell c
12.0263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCe2NdS5
Li
2.00 · 11.1%
Ce
4.00 · 22.2%
Nd
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-2.2159
eV/atom
Corrected total energy
-118.2683
eV
Raw total energy
-111.6337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
25.5498
Total magnetisation
3.7654
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Li2S Nd2S3 Ce2S3

Computed at

2023-01-25 19:16:28.100587

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: agm005159135).

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 agm005159135
data_agm005159135
_cell_length_a     4.01046
_cell_length_b     8.56184
_cell_length_c     12.02629
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.54481
_cell_volume       401.46072
_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
  Li1 Li 0.51140 0.02280 0.98278 1.00000
  Li2 Li 0.48860 0.97720 0.48278 1.00000
  Ce1 Ce 0.87801 0.75603 0.79748 1.00000
  Ce2 Ce 0.11025 0.22051 0.68320 1.00000
  Ce3 Ce 0.12199 0.24397 0.29748 1.00000
  Ce4 Ce 0.88975 0.77949 0.18320 1.00000
  Nd1 Nd 0.80361 0.60721 0.49947 1.00000
  Nd2 Nd 0.19639 0.39279 0.99947 1.00000
  S1 S 0.36422 0.72845 0.00001 1.00000
  S2 S 0.69051 0.38101 0.83648 1.00000
  S3 S 0.50077 0.00153 0.78464 1.00000
  S4 S 0.29149 0.58298 0.66580 1.00000
  S5 S 0.95821 0.91643 0.57410 1.00000
  S6 S 0.63578 0.27155 0.50001 1.00000
  S7 S 0.30949 0.61899 0.33648 1.00000
  S8 S 0.49923 0.99847 0.28464 1.00000
  S9 S 0.70851 0.41702 0.16580 1.00000
  S10 S 0.04179 0.08357 0.07410 1.00000
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