Ce12Mg3(AlSe7)4

Alexandria ALEX

Alex-ID: agm016960320 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ce12Mg3(AlSe7)4

Alex-ID

agm016960320

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,199.84

Å³

Cell a

10.5035

Cell b

12.2362

Cell c

12.2376

α angle

61.75

β angle

64.60

γ angle

64.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce12Mg3(AlSe7)4

12.00 · 25.5%

3.00 · 6.4%

4.00 · 8.5%

28.00 · 59.6%

Energy & Stability

Energy above hull

0.0036

eV/atom

Formation energy

-1.5362

eV/atom

Corrected total energy

-260.9094

Raw total energy

-260.9094

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0014

DOS at Fermi level

82.8643

Total magnetisation

8.3363

μB

Additional Information

Prototype ID

A3B4C12D28_0_spg1

Decomposition

Ce3Se5 Mg(AlSe2)2 Ce2Se3 MgSe

Computed at

2025-05-08 19:08:57.743039

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: agm016960320).

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 agm016960320
data_agm016960320
_cell_length_a     10.50346
_cell_length_b     12.23625
_cell_length_c     12.23757
_cell_angle_alpha  61.74601
_cell_angle_beta   64.59507
_cell_angle_gamma  64.58087
_cell_volume       1199.83636
_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 0.77134 0.06551 0.78832 1.00000
  Ce2 Ce 0.77329 0.56200 0.29733 1.00000
  Ce3 Ce 0.86006 0.81467 0.55318 1.00000
  Ce4 Ce 0.85249 0.32727 0.04725 1.00000
  Ce5 Ce 0.37317 0.02421 0.74832 1.00000
  Ce6 Ce 0.36905 0.51931 0.25350 1.00000
  Ce7 Ce 0.22722 0.95374 0.19279 1.00000
  Ce8 Ce 0.22619 0.46130 0.67986 1.00000
  Ce9 Ce 0.14258 0.20868 0.42367 1.00000
  Ce10 Ce 0.14527 0.69185 0.93447 1.00000
  Ce11 Ce 0.62648 0.99472 0.23566 1.00000
  Ce12 Ce 0.63250 0.50318 0.72036 1.00000
  Mg1 Mg 0.99971 0.25551 0.74427 1.00000
  Mg2 Mg 0.00031 0.72780 0.27260 1.00000
  Mg3 Mg 0.99934 0.99066 0.00962 1.00000
  Al1 Al 0.33751 0.34360 0.98539 1.00000
  Al2 Al 0.32943 0.84738 0.48975 1.00000
  Al3 Al 0.66540 0.76215 0.90585 1.00000
  Al4 Al 0.66805 0.26103 0.40424 1.00000
  Se1 Se 0.33245 0.65729 0.67697 1.00000
  Se2 Se 0.33454 0.15602 0.17604 1.00000
  Se3 Se 0.66348 0.57552 0.09694 1.00000
  Se4 Se 0.66970 0.07008 0.59073 1.00000
  Se5 Se 0.43259 0.49184 0.98414 1.00000
  Se6 Se 0.41900 0.99814 0.48952 1.00000
  Se7 Se 0.48266 0.30098 0.78874 1.00000
  Se8 Se 0.48146 0.79922 0.29506 1.00000
  Se9 Se 0.09617 0.46280 0.95537 1.00000
  Se10 Se 0.08868 0.97108 0.46181 1.00000
  Se11 Se 0.57391 0.76298 0.75571 1.00000
  Se12 Se 0.57518 0.26109 0.25551 1.00000
  Se13 Se 0.51681 0.95818 0.95054 1.00000
  Se14 Se 0.51834 0.45611 0.45074 1.00000
  Se15 Se 0.90753 0.78937 0.78686 1.00000
  Se16 Se 0.90797 0.29196 0.28130 1.00000
  Se17 Se 0.09964 0.49536 0.25014 1.00000
  Se18 Se 0.09650 0.98986 0.76741 1.00000
  Se19 Se 0.75586 0.18545 0.96043 1.00000
  Se20 Se 0.74724 0.69862 0.45679 1.00000
  Se21 Se 0.14511 0.16111 0.93662 1.00000
  Se22 Se 0.15548 0.67039 0.42820 1.00000
  Se23 Se 0.89885 0.48881 0.76214 1.00000
  Se24 Se 0.90346 0.98320 0.26088 1.00000
  Se25 Se 0.24438 0.78810 0.06491 1.00000
  Se26 Se 0.25086 0.28748 0.56230 1.00000
  Se27 Se 0.85247 0.81300 0.09104 1.00000
  Se28 Se 0.85028 0.31216 0.58597 1.00000

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