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Er2Si5Tc3

Alexandria ALEX

Alex-ID: agm005608467 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Er2Si5Tc3
Alex-ID
agm005608467
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
332.72
ų
Cell a
5.5380
Å
Cell b
8.3529
Å
Cell c
8.3529
Å
α angle
70.41
°
β angle
70.64
°
γ angle
70.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Si5Tc3
Er
4.00 · 20.0%
Si
10.00 · 50.0%
Tc
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.6782
eV/atom
Corrected total energy
-148.2422
eV
Raw total energy
-148.2422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
11.1958
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

ErSi Si7Tc4 Er2Si4Tc3

Computed at

2023-06-25 10:04:41.636088

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: agm005608467).

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 agm005608467
data_agm005608467
_cell_length_a     5.53800
_cell_length_b     8.35293
_cell_length_c     8.35293
_cell_angle_alpha  70.40977
_cell_angle_beta   70.64013
_cell_angle_gamma  70.64013
_cell_volume       332.72292
_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 0.13410 0.60408 0.12772 1.00000
  Er2 Er 0.63410 0.12772 0.60408 1.00000
  Er3 Er 0.86590 0.39592 0.87228 1.00000
  Er4 Er 0.36590 0.87228 0.39592 1.00000
  Si1 Si 0.40217 0.27750 0.91816 1.00000
  Si2 Si 0.90217 0.91816 0.27750 1.00000
  Si3 Si 0.59783 0.72250 0.08184 1.00000
  Si4 Si 0.09783 0.08184 0.72250 1.00000
  Si5 Si 0.45494 0.79506 0.79506 1.00000
  Si6 Si 0.54506 0.20494 0.20494 1.00000
  Si7 Si 0.75000 0.50000 0.50000 1.00000
  Si8 Si 0.25000 0.50000 0.50000 1.00000
  Si9 Si 0.04506 0.20494 0.20494 1.00000
  Si10 Si 0.95494 0.79506 0.79506 1.00000
  Tc1 Tc 0.35045 0.56535 0.73376 1.00000
  Tc2 Tc 0.85045 0.73376 0.56535 1.00000
  Tc3 Tc 0.64955 0.43465 0.26624 1.00000
  Tc4 Tc 0.14955 0.26624 0.43465 1.00000
  Tc5 Tc 0.25000 0.00000 0.00000 1.00000
  Tc6 Tc 0.75000 0.00000 0.00000 1.00000
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