Ce12Mg3(GaSe7)4

Alexandria ALEX

Alex-ID: agm017015658 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ce12Mg3(GaSe7)4

Alex-ID

agm017015658

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,201.28

Å³

Cell a

10.5144

Cell b

12.5508

Cell c

12.2420

α angle

120.83

β angle

115.44

γ angle

89.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce12Mg3(GaSe7)4

12.00 · 25.5%

3.00 · 6.4%

4.00 · 8.5%

28.00 · 59.6%

Energy & Stability

Energy above hull

0.0119

eV/atom

Formation energy

-1.4745

eV/atom

Corrected total energy

-255.1463

Raw total energy

-255.1462

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0015

DOS at Fermi level

83.0556

Total magnetisation

6.7121

μB

Additional Information

Prototype ID

A3B4C12D28_0_spg1

Decomposition

Ce3Se5 Mg(GaSe2)2 MgSe GaSe

Computed at

2025-03-17 20:58:14.868858

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: agm017015658).

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 agm017015658
data_agm017015658
_cell_length_a     10.51444
_cell_length_b     12.55080
_cell_length_c     12.24197
_cell_angle_alpha  120.83291
_cell_angle_beta   115.43547
_cell_angle_gamma  89.98889
_cell_volume       1201.27635
_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 0.22742 0.78859 0.85289 1.00000
  Ce2 Ce 0.22561 0.29729 0.85847 1.00000
  Ce3 Ce 0.14095 0.55383 0.36767 1.00000
  Ce4 Ce 0.14828 0.04751 0.37421 1.00000
  Ce5 Ce 0.62715 0.74939 0.77346 1.00000
  Ce6 Ce 0.63096 0.25444 0.77375 1.00000
  Ce7 Ce 0.77384 0.19404 0.14748 1.00000
  Ce8 Ce 0.77504 0.68058 0.14223 1.00000
  Ce9 Ce 0.85693 0.42443 0.63293 1.00000
  Ce10 Ce 0.85373 0.93506 0.62626 1.00000
  Ce11 Ce 0.37306 0.23566 0.22896 1.00000
  Ce12 Ce 0.36735 0.72029 0.22268 1.00000
  Mg1 Mg 0.00027 0.74431 0.99980 1.00000
  Mg2 Mg 0.99971 0.27264 0.00031 1.00000
  Mg3 Mg 0.00064 0.00966 0.00023 1.00000
  Ga1 Ga 0.66265 0.98575 0.32926 1.00000
  Ga2 Ga 0.67052 0.48971 0.33715 1.00000
  Ga3 Ga 0.33475 0.90605 0.66832 1.00000
  Ga4 Ga 0.33177 0.40424 0.66491 1.00000
  Se1 Se 0.66741 0.67882 0.33418 1.00000
  Se2 Se 0.66566 0.17857 0.33247 1.00000
  Se3 Se 0.33648 0.09900 0.67248 1.00000
  Se4 Se 0.33031 0.59290 0.66077 1.00000
  Se5 Se 0.56584 0.98355 0.47741 1.00000
  Se6 Se 0.57954 0.48879 0.48896 1.00000
  Se7 Se 0.51635 0.78614 0.08748 1.00000
  Se8 Se 0.51700 0.29230 0.09100 1.00000
  Se9 Se 0.90686 0.95487 0.41991 1.00000
  Se10 Se 0.91410 0.46140 0.43441 1.00000
  Se11 Se 0.42761 0.75380 0.51741 1.00000
  Se12 Se 0.42623 0.25335 0.51502 1.00000
  Se13 Se 0.48457 0.95050 0.91178 1.00000
  Se14 Se 0.48278 0.45086 0.90946 1.00000
  Se15 Se 0.08950 0.78478 0.57456 1.00000
  Se16 Se 0.08917 0.27917 0.57167 1.00000
  Se17 Se 0.89950 0.25006 0.74527 1.00000
  Se18 Se 0.90269 0.76734 0.75697 1.00000
  Se19 Se 0.24419 0.96015 0.14523 1.00000
  Se20 Se 0.25312 0.45635 0.15483 1.00000
  Se21 Se 0.85546 0.93695 0.09838 1.00000
  Se22 Se 0.84520 0.42844 0.09938 1.00000
  Se23 Se 0.10184 0.76227 0.25114 1.00000
  Se24 Se 0.09743 0.26106 0.24429 1.00000
  Se25 Se 0.75546 0.06523 0.85355 1.00000
  Se26 Se 0.74885 0.56273 0.85039 1.00000
  Se27 Se 0.14679 0.09048 0.90300 1.00000
  Se28 Se 0.14945 0.58595 0.89763 1.00000

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