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LiNd3GeCl3O4

Alexandria ALEX

Alex-ID: agm010529338 · Space group: Pmna (#53)

Alexandria Database API

Basic Information

Formula
LiNd3GeCl3O4
Alex-ID
agm010529338
Elements
5
Sites
48
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
954.46
ų
Cell a
6.7105
Å
Cell b
9.0693
Å
Cell c
15.6831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd3GeCl3O4
Li
4.00 · 8.3%
Nd
12.00 · 25.0%
Ge
4.00 · 8.3%
Cl
12.00 · 25.0%
O
16.00 · 33.3%

Energy & Stability

Energy above hull
0.3379
eV/atom
Formation energy
-2.6911
eV/atom
Corrected total energy
-306.9431
eV
Raw total energy
-295.7064
eV

Electronic Structure

Indirect band gap
0.0374
eV
Direct band gap
0.0374
eV
DOS at Fermi level
4.8632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3E4_1_spg53

Decomposition

Li4GeO4 NdClO Ge

Computed at

2024-05-29 21:20:58.742516

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: agm010529338).

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 agm010529338
data_agm010529338
_cell_length_a     6.71048
_cell_length_b     9.06926
_cell_length_c     15.68311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       954.45992
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.29682 0.00000 1.00000
  Nd2 Nd 0.00000 0.70318 0.00000 1.00000
  Nd3 Nd 0.82685 0.50000 0.19509 1.00000
  Nd4 Nd 0.17315 0.00000 0.69509 1.00000
  Nd5 Nd 0.35011 0.75000 0.25000 1.00000
  Nd6 Nd 0.17315 0.50000 0.80491 1.00000
  Nd7 Nd 0.00000 0.20318 0.50000 1.00000
  Nd8 Nd 0.35011 0.25000 0.25000 1.00000
  Nd9 Nd 0.64989 0.75000 0.75000 1.00000
  Nd10 Nd 0.00000 0.79682 0.50000 1.00000
  Nd11 Nd 0.64989 0.25000 0.75000 1.00000
  Nd12 Nd 0.82685 0.00000 0.30491 1.00000
  Ge1 Ge 0.29627 0.00000 0.38032 1.00000
  Ge2 Ge 0.29627 0.50000 0.11968 1.00000
  Ge3 Ge 0.70373 0.50000 0.88032 1.00000
  Ge4 Ge 0.70373 0.00000 0.61968 1.00000
  Cl1 Cl 0.19785 0.50000 0.42425 1.00000
  Cl2 Cl 0.29619 0.18944 0.85675 1.00000
  Cl3 Cl 0.29619 0.68944 0.64325 1.00000
  Cl4 Cl 0.29619 0.31056 0.64325 1.00000
  Cl5 Cl 0.80215 0.50000 0.57575 1.00000
  Cl6 Cl 0.70381 0.18944 0.14325 1.00000
  Cl7 Cl 0.70381 0.31056 0.35675 1.00000
  Cl8 Cl 0.70381 0.68944 0.35675 1.00000
  Cl9 Cl 0.80215 0.00000 0.92425 1.00000
  Cl10 Cl 0.29619 0.81056 0.85675 1.00000
  Cl11 Cl 0.19785 0.00000 0.07575 1.00000
  Cl12 Cl 0.70381 0.81056 0.14325 1.00000
  O1 O 0.82821 0.00000 0.44791 1.00000
  O2 O 0.45809 0.00000 0.27878 1.00000
  O3 O 0.89268 0.14976 0.66375 1.00000
  O4 O 0.10732 0.35024 0.16375 1.00000
  O5 O 0.89268 0.85024 0.66375 1.00000
  O6 O 0.10732 0.64976 0.16375 1.00000
  O7 O 0.17179 0.00000 0.55209 1.00000
  O8 O 0.10732 0.14976 0.33625 1.00000
  O9 O 0.54191 0.00000 0.72122 1.00000
  O10 O 0.45809 0.50000 0.22122 1.00000
  O11 O 0.89268 0.35024 0.83625 1.00000
  O12 O 0.54191 0.50000 0.77878 1.00000
  O13 O 0.17179 0.50000 0.94791 1.00000
  O14 O 0.82821 0.50000 0.05209 1.00000
  O15 O 0.89268 0.64976 0.83625 1.00000
  O16 O 0.10732 0.85024 0.33625 1.00000
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