Er5(Fe2Si7)2

Alexandria ALEX

Alex-ID: agm008207652 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Er5(Fe2Si7)2

Alex-ID

agm008207652

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

740.62

Å³

Cell a

7.8049

Cell b

7.7183

Cell c

12.4348

α angle

81.38

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er5(Fe2Si7)2

10.00 · 21.7%

8.00 · 17.4%

28.00 · 60.9%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.6142

eV/atom

Corrected total energy

-293.4261

Raw total energy

-293.4261

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0317

DOS at Fermi level

21.5526

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A4B5C14_0_spg14

Decomposition

Er5(Fe2Si7)2

Computed at

2024-11-09 00:19:08.320205

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: agm008207652).

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 agm008207652
data_agm008207652
_cell_length_a     7.80488
_cell_length_b     7.71834
_cell_length_c     12.43483
_cell_angle_alpha  81.37885
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       740.61901
_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
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.25540 0.84327 0.13871 1.00000
  Er4 Er 0.75540 0.65673 0.86129 1.00000
  Er5 Er 0.74460 0.15673 0.86129 1.00000
  Er6 Er 0.24460 0.34327 0.13871 1.00000
  Er7 Er 0.24779 0.16410 0.86229 1.00000
  Er8 Er 0.74779 0.33590 0.13771 1.00000
  Er9 Er 0.75221 0.83590 0.13771 1.00000
  Er10 Er 0.25221 0.66410 0.86229 1.00000
  Fe1 Fe 0.37523 0.12734 0.50052 1.00000
  Fe2 Fe 0.87523 0.37266 0.49948 1.00000
  Fe3 Fe 0.62477 0.87266 0.49948 1.00000
  Fe4 Fe 0.12477 0.62734 0.50052 1.00000
  Fe5 Fe 0.99981 0.06039 0.24908 1.00000
  Fe6 Fe 0.49981 0.43961 0.75092 1.00000
  Fe7 Fe 0.00019 0.93961 0.75092 1.00000
  Fe8 Fe 0.50019 0.56039 0.24908 1.00000
  Si1 Si 0.66704 0.16548 0.50008 1.00000
  Si2 Si 0.16704 0.33452 0.49992 1.00000
  Si3 Si 0.33296 0.83452 0.49992 1.00000
  Si4 Si 0.83296 0.66548 0.50008 1.00000
  Si5 Si 0.49979 0.11363 0.05456 1.00000
  Si6 Si 0.99979 0.38637 0.94544 1.00000
  Si7 Si 0.50021 0.88637 0.94544 1.00000
  Si8 Si 0.00021 0.61363 0.05456 1.00000
  Si9 Si 0.00771 0.76972 0.32478 1.00000
  Si10 Si 0.50771 0.73028 0.67522 1.00000
  Si11 Si 0.99229 0.23028 0.67522 1.00000
  Si12 Si 0.49229 0.26972 0.32478 1.00000
  Si13 Si 0.99265 0.31493 0.32466 1.00000
  Si14 Si 0.49265 0.18507 0.67534 1.00000
  Si15 Si 0.00735 0.68507 0.67534 1.00000
  Si16 Si 0.50735 0.81493 0.32466 1.00000
  Si17 Si 0.27152 0.05074 0.32501 1.00000
  Si18 Si 0.77152 0.44926 0.67499 1.00000
  Si19 Si 0.72848 0.94926 0.67499 1.00000
  Si20 Si 0.22848 0.55074 0.32501 1.00000
  Si21 Si 0.72837 0.03540 0.32482 1.00000
  Si22 Si 0.22837 0.46460 0.67518 1.00000
  Si23 Si 0.27163 0.96460 0.67518 1.00000
  Si24 Si 0.77163 0.53540 0.32482 1.00000
  Si25 Si 0.99964 0.10594 0.06309 1.00000
  Si26 Si 0.49964 0.39406 0.93691 1.00000
  Si27 Si 0.00036 0.89406 0.93691 1.00000
  Si28 Si 0.50036 0.60594 0.06309 1.00000

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