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Eu2MgSi2O7

Alexandria ALEX

Alex-ID: agm005248554 · Space group: P-42_1m (#113)

Alexandria Database API

Basic Information

Formula
Eu2MgSi2O7
Alex-ID
agm005248554
Elements
4
Sites
24
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
339.60
ų
Cell a
8.0764
Å
Cell b
8.0764
Å
Cell c
5.2064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu2MgSi2O7
Eu
4.00 · 16.7%
Mg
2.00 · 8.3%
Si
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3467
eV/atom
Corrected total energy
-215.7144
eV
Raw total energy
-205.8823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
53.7431
Total magnetisation
27.9754
μB

Additional Information

Prototype ID

AB2C2D7_16_spg113

Decomposition

Eu2MgSi2O7

Computed at

2022-12-12 22:51:06.949829

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: agm005248554).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005248554
data_agm005248554
_cell_length_a     8.07640
_cell_length_b     8.07640
_cell_length_c     5.20636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.60137
_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
  Eu1 Eu 0.33428 0.83428 0.49179 1.00000
  Eu2 Eu 0.66572 0.16572 0.49179 1.00000
  Eu3 Eu 0.16572 0.33428 0.50821 1.00000
  Eu4 Eu 0.83428 0.66572 0.50821 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.13917 0.63917 0.05649 1.00000
  Si2 Si 0.86083 0.36083 0.05649 1.00000
  Si3 Si 0.36083 0.13917 0.94351 1.00000
  Si4 Si 0.63917 0.86083 0.94351 1.00000
  O1 O 0.00000 0.50000 0.16337 1.00000
  O2 O 0.07976 0.81056 0.20029 1.00000
  O3 O 0.31056 0.57976 0.20029 1.00000
  O4 O 0.68944 0.42024 0.20029 1.00000
  O5 O 0.92024 0.18944 0.20029 1.00000
  O6 O 0.35889 0.14111 0.25492 1.00000
  O7 O 0.64111 0.85889 0.25492 1.00000
  O8 O 0.14111 0.64111 0.74508 1.00000
  O9 O 0.85889 0.35889 0.74508 1.00000
  O10 O 0.18944 0.07976 0.79971 1.00000
  O11 O 0.42024 0.31056 0.79971 1.00000
  O12 O 0.57976 0.68944 0.79971 1.00000
  O13 O 0.81056 0.92024 0.79971 1.00000
  O14 O 0.50000 0.00000 0.83663 1.00000
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