Ce2MgSi4

Alexandria ALEX

Alex-ID: agm005263437 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula

Ce2MgSi4

Alex-ID

agm005263437

Elements

Sites

Space group

I4_1/amd (#141)

Crystal system

tetragonal

Volume

606.44

Å³

Cell a

5.9928

Cell b

5.9928

Cell c

17.4094

α angle

99.91

β angle

99.91

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce2MgSi4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.5154

eV/atom

Formation energy

-0.0697

eV/atom

Corrected total energy

-142.5704

Raw total energy

-142.5704

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

41.0615

Total magnetisation

7.5311

μB

Additional Information

Prototype ID

AB2C4_5836_spg141

Decomposition

CeMgSi2 CeSi2

Computed at

2024-10-15 17:20:30

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: agm005263437).

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 agm005263437
data_agm005263437
_cell_length_a     5.99284
_cell_length_b     5.99284
_cell_length_c     17.40942
_cell_angle_alpha  99.91080
_cell_angle_beta   99.91080
_cell_angle_gamma  90.00000
_cell_volume       606.43917
_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 0.79852 0.05349 0.59704 1.00000
  Ce2 Ce 0.79852 0.54355 0.59704 1.00000
  Ce3 Ce 0.79355 0.54852 0.09704 1.00000
  Ce4 Ce 0.45148 0.20640 0.90295 1.00000
  Ce5 Ce 0.45148 0.69656 0.90295 1.00000
  Ce6 Ce 0.30349 0.54852 0.09704 1.00000
  Ce7 Ce 0.45640 0.20148 0.40295 1.00000
  Ce8 Ce 0.94656 0.20148 0.40295 1.00000
  Mg1 Mg 0.12500 0.37500 0.24999 1.00000
  Mg2 Mg 0.12500 0.87500 0.24999 1.00000
  Mg3 Mg 0.12500 0.87500 0.74999 1.00000
  Mg4 Mg 0.62500 0.87500 0.74999 1.00000
  Si1 Si 0.33357 0.53184 0.66714 1.00000
  Si2 Si 0.33357 0.13529 0.66714 1.00000
  Si3 Si 0.38529 0.08357 0.16714 1.00000
  Si4 Si 0.91642 0.61470 0.83285 1.00000
  Si5 Si 0.91642 0.21815 0.83285 1.00000
  Si6 Si 0.78184 0.08357 0.16714 1.00000
  Si7 Si 0.86470 0.66642 0.33285 1.00000
  Si8 Si 0.46815 0.66642 0.33285 1.00000
  Si9 Si 0.26366 0.49052 0.52733 1.00000
  Si10 Si 0.26366 0.03681 0.52733 1.00000
  Si11 Si 0.28681 0.01366 0.02733 1.00000
  Si12 Si 0.98633 0.71315 0.97266 1.00000
  Si13 Si 0.98633 0.25951 0.97266 1.00000
  Si14 Si 0.74052 0.01366 0.02733 1.00000
  Si15 Si 0.96315 0.73633 0.47266 1.00000
  Si16 Si 0.50951 0.73633 0.47266 1.00000

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