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La5GeTe2Cl

Alexandria ALEX

Alex-ID: agm005149497 · Space group: Cmc2_1 (#36)

Basic Information

Formula
La5GeTe2Cl
Alex-ID
agm005149497
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
570.57
ų
Cell a
4.3206
Å
Cell b
9.6121
Å
Cell c
14.0996
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5GeTe2Cl
La
10.00 · 55.6%
Ge
2.00 · 11.1%
Te
4.00 · 22.2%
Cl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-1.2606
eV/atom
Corrected total energy
-96.2741
eV
Raw total energy
-96.2741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
15.8051
Total magnetisation
0.7030
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

La3GeCl3 La6GeTe5 La La3GeTe2

Computed at

2023-01-20 01:02:18.483012

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: agm005149497).

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 agm005149497
data_agm005149497
_cell_length_a     4.32059
_cell_length_b     9.61208
_cell_length_c     14.09959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.98805
_cell_volume       570.57357
_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 0.37055 0.74109 0.99862 1.00000
  La2 La 0.68427 0.36853 0.87266 1.00000
  La3 La 0.49160 0.98321 0.75428 1.00000
  La4 La 0.28347 0.56694 0.66467 1.00000
  La5 La 0.94142 0.88285 0.57879 1.00000
  La6 La 0.62945 0.25891 0.49862 1.00000
  La7 La 0.31573 0.63147 0.37266 1.00000
  La8 La 0.50840 0.01679 0.25428 1.00000
  La9 La 0.71653 0.43306 0.16467 1.00000
  La10 La 0.05858 0.11715 0.07879 1.00000
  Ge1 Ge 0.78830 0.57660 0.51427 1.00000
  Ge2 Ge 0.21170 0.42340 0.01427 1.00000
  Te1 Te 0.86333 0.72666 0.81214 1.00000
  Te2 Te 0.11042 0.22083 0.68276 1.00000
  Te3 Te 0.13667 0.27334 0.31214 1.00000
  Te4 Te 0.88958 0.77917 0.18276 1.00000
  Cl1 Cl 0.53054 0.06107 0.94579 1.00000
  Cl2 Cl 0.46946 0.93893 0.44579 1.00000
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