Gd5(C2Cl)3

Alexandria ALEX

Alex-ID: agm005259925 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Gd5(C2Cl)3

Alex-ID

agm005259925

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

529.92

Å³

Cell a

11.0850

Cell b

11.0850

Cell c

15.4932

α angle

57.12

β angle

122.88

γ angle

160.52

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Gd5(C2Cl)3

10.00 · 35.7%

12.00 · 42.9%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.0354

eV/atom

Corrected total energy

-288.0105

Raw total energy

-288.0105

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0081

DOS at Fermi level

11.5630

Total magnetisation

-13.5979

μB

Additional Information

Prototype ID

A3B5C6_7_spg12

Decomposition

Gd5(C2Cl)3

Computed at

2023-03-17 09:35:39.340262

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: agm005259925).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005259925
data_agm005259925
_cell_length_a     11.08496
_cell_length_b     11.08496
_cell_length_c     15.49315
_cell_angle_alpha  57.12346
_cell_angle_beta   122.87654
_cell_angle_gamma  160.51860
_cell_volume       529.92356
_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
  Gd1 Gd 0.17331 0.82669 0.38168 1.00000
  Gd2 Gd 0.82669 0.17331 0.61832 1.00000
  Gd3 Gd 0.83374 0.16626 0.39311 1.00000
  Gd4 Gd 0.16626 0.83374 0.60689 1.00000
  Gd5 Gd 0.49421 0.50579 0.10282 1.00000
  Gd6 Gd 0.50579 0.49421 0.89718 1.00000
  Gd7 Gd 0.16284 0.83716 0.14134 1.00000
  Gd8 Gd 0.83716 0.16284 0.85866 1.00000
  Gd9 Gd 0.49533 0.50467 0.38863 1.00000
  Gd10 Gd 0.50467 0.49533 0.61137 1.00000
  C1 C 0.03707 0.96293 0.52857 1.00000
  C2 C 0.96294 0.03707 0.47143 1.00000
  C3 C 0.69743 0.30257 0.27987 1.00000
  C4 C 0.30257 0.69743 0.72013 1.00000
  C5 C 0.03732 0.96268 0.02950 1.00000
  C6 C 0.96268 0.03732 0.97050 1.00000
  C7 C 0.62499 0.37501 0.22805 1.00000
  C8 C 0.37501 0.62499 0.77195 1.00000
  C9 C 0.62453 0.37547 0.46227 1.00000
  C10 C 0.37548 0.62453 0.53773 1.00000
  C11 C 0.30269 0.69731 0.48275 1.00000
  C12 C 0.69731 0.30269 0.51725 1.00000
  Cl1 Cl 0.32844 0.67156 0.25078 1.00000
  Cl2 Cl 0.67156 0.32844 0.74922 1.00000
  Cl3 Cl 0.66689 0.33312 0.01250 1.00000
  Cl4 Cl 0.33311 0.66689 0.98750 1.00000
  Cl5 Cl 0.97464 0.02536 0.23065 1.00000
  Cl6 Cl 0.02536 0.97464 0.76935 1.00000

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