Ce4CoS7

Alexandria ALEX

Alex-ID: agm003229899 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Ce4CoS7

Alex-ID

agm003229899

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

543.38

Å³

Cell a

7.0311

Cell b

9.5650

Cell c

9.4179

α angle

59.08

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce4CoS7

8.00 · 33.3%

2.00 · 8.3%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.1171

eV/atom

Formation energy

-2.0444

eV/atom

Corrected total energy

-168.5680

Raw total energy

-159.2796

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0055

DOS at Fermi level

37.7434

Total magnetisation

4.1521

μB

Additional Information

Prototype ID

AB4C7_46_spg4

Decomposition

Co9S8 Ce3S5 Co

Computed at

2021-12-20 20:02:34.762196

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: agm003229899).

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 agm003229899
data_agm003229899
_cell_length_a     7.03114
_cell_length_b     9.56503
_cell_length_c     9.41787
_cell_angle_alpha  59.08242
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       543.38122
_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
  Ce1 Ce 0.72349 0.84491 0.79161 1.00000
  Ce2 Ce 0.72567 0.35968 0.79376 1.00000
  Ce3 Ce 0.75807 0.81237 0.36378 1.00000
  Ce4 Ce 0.22349 0.15509 0.20839 1.00000
  Ce5 Ce 0.22567 0.64032 0.20624 1.00000
  Ce6 Ce 0.25807 0.18763 0.63622 1.00000
  Ce7 Ce 0.20738 0.62936 0.74035 1.00000
  Ce8 Ce 0.70738 0.37064 0.25965 1.00000
  Co1 Co 0.39081 0.00462 0.99447 1.00000
  Co2 Co 0.89081 0.99538 0.00553 1.00000
  S1 S 0.33586 0.86552 0.87428 1.00000
  S2 S 0.33679 0.26479 0.87642 1.00000
  S3 S 0.36967 0.86988 0.26257 1.00000
  S4 S 0.83586 0.13448 0.12572 1.00000
  S5 S 0.83679 0.73521 0.12358 1.00000
  S6 S 0.86967 0.13012 0.73743 1.00000
  S7 S 0.00486 0.91110 0.53986 1.00000
  S8 S 0.90615 0.52728 0.94073 1.00000
  S9 S 0.01270 0.54216 0.54242 1.00000
  S10 S 0.50486 0.08890 0.46014 1.00000
  S11 S 0.40615 0.47272 0.05927 1.00000
  S12 S 0.51270 0.45784 0.45758 1.00000
  S13 S 0.57456 0.67125 0.65593 1.00000
  S14 S 0.07456 0.32875 0.34407 1.00000

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