Er5(Mn2Si7)2

Alexandria ALEX

Alex-ID: agm008207641 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Er5(Mn2Si7)2

Alex-ID

agm008207641

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

758.47

Å³

Cell a

7.7821

Cell b

7.8882

Cell c

12.4964

α angle

90.00

β angle

98.61

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er5(Mn2Si7)2

10.00 · 21.7%

8.00 · 17.4%

28.00 · 60.9%

Energy & Stability

Energy above hull

0.0477

eV/atom

Formation energy

-0.5307

eV/atom

Corrected total energy

-295.2408

Raw total energy

-295.2408

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0024

DOS at Fermi level

32.3786

Total magnetisation

6.0162

μB

Additional Information

Prototype ID

A4B5C14_0_spg14

Decomposition

Er3Si5 Mn4Si7 ErSi

Computed at

2025-01-25 05:01:58

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: agm008207641).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008207641
data_agm008207641
_cell_length_a     7.78210
_cell_length_b     7.88817
_cell_length_c     12.49644
_cell_angle_alpha  90.00000
_cell_angle_beta   98.60837
_cell_angle_gamma  90.00000
_cell_volume       758.47094
_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 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.65571 0.25568 0.63775 1.00000
  Er4 Er 0.84429 0.75568 0.36225 1.00000
  Er5 Er 0.34429 0.74432 0.36225 1.00000
  Er6 Er 0.15571 0.24432 0.63775 1.00000
  Er7 Er 0.33535 0.24702 0.36298 1.00000
  Er8 Er 0.16465 0.74702 0.63702 1.00000
  Er9 Er 0.66465 0.75298 0.63702 1.00000
  Er10 Er 0.83535 0.25298 0.36298 1.00000
  Mn1 Mn 0.37716 0.37926 0.00078 1.00000
  Mn2 Mn 0.12284 0.87926 0.99922 1.00000
  Mn3 Mn 0.62284 0.62074 0.99922 1.00000
  Mn4 Mn 0.87716 0.12074 0.00078 1.00000
  Mn5 Mn 0.44067 0.00003 0.74884 1.00000
  Mn6 Mn 0.05933 0.50003 0.25116 1.00000
  Mn7 Mn 0.55933 0.99997 0.25116 1.00000
  Mn8 Mn 0.94067 0.49997 0.74884 1.00000
  Si1 Si 0.33018 0.67078 0.00068 1.00000
  Si2 Si 0.16982 0.17078 0.99932 1.00000
  Si3 Si 0.66982 0.32922 0.99932 1.00000
  Si4 Si 0.83018 0.82922 0.00068 1.00000
  Si5 Si 0.38731 0.49982 0.55442 1.00000
  Si6 Si 0.11269 0.99982 0.44558 1.00000
  Si7 Si 0.61269 0.50018 0.44558 1.00000
  Si8 Si 0.88731 0.00018 0.55442 1.00000
  Si9 Si 0.73015 0.00414 0.82566 1.00000
  Si10 Si 0.76985 0.50414 0.17434 1.00000
  Si11 Si 0.26985 0.99586 0.17434 1.00000
  Si12 Si 0.23015 0.49586 0.82566 1.00000
  Si13 Si 0.18649 0.99563 0.82515 1.00000
  Si14 Si 0.31351 0.49563 0.17485 1.00000
  Si15 Si 0.81351 0.00437 0.17485 1.00000
  Si16 Si 0.68649 0.50437 0.82515 1.00000
  Si17 Si 0.45287 0.26969 0.82594 1.00000
  Si18 Si 0.04713 0.76969 0.17406 1.00000
  Si19 Si 0.54713 0.73031 0.17406 1.00000
  Si20 Si 0.95287 0.23031 0.82594 1.00000
  Si21 Si 0.46167 0.73001 0.82559 1.00000
  Si22 Si 0.03833 0.23001 0.17441 1.00000
  Si23 Si 0.53833 0.26999 0.17441 1.00000
  Si24 Si 0.96167 0.76999 0.82559 1.00000
  Si25 Si 0.39353 0.99962 0.56197 1.00000
  Si26 Si 0.10647 0.49962 0.43803 1.00000
  Si27 Si 0.60647 0.00038 0.43803 1.00000
  Si28 Si 0.89353 0.50038 0.56197 1.00000

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