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ErSiTc

Alexandria ALEX

Alex-ID: agm005643973 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
ErSiTc
Alex-ID
agm005643973
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
322.74
ų
Cell a
3.6097
Å
Cell b
7.1992
Å
Cell c
12.4194
Å
α angle
89.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSiTc
Er
6.00 · 33.3%
Si
6.00 · 33.3%
Tc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.6331
eV/atom
Corrected total energy
-133.5065
eV
Raw total energy
-133.5065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
9.9987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

Er2Si2Tc Er2Si4Tc3 ErTc2

Computed at

2023-06-18 12:02:29.244665

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: agm005643973).

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 agm005643973
data_agm005643973
_cell_length_a     3.60969
_cell_length_b     7.19923
_cell_length_c     12.41935
_cell_angle_alpha  89.71768
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.73775
_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 0.75000 0.53293 0.37916 1.00000
  Er2 Er 0.25000 0.96274 0.71867 1.00000
  Er3 Er 0.75000 0.03726 0.28133 1.00000
  Er4 Er 0.75000 0.64200 0.08587 1.00000
  Er5 Er 0.25000 0.46707 0.62084 1.00000
  Er6 Er 0.25000 0.35800 0.91413 1.00000
  Si1 Si 0.25000 0.76650 0.91349 1.00000
  Si2 Si 0.75000 0.26099 0.74833 1.00000
  Si3 Si 0.75000 0.77556 0.57896 1.00000
  Si4 Si 0.75000 0.23350 0.08651 1.00000
  Si5 Si 0.25000 0.22444 0.42104 1.00000
  Si6 Si 0.25000 0.73901 0.25167 1.00000
  Tc1 Tc 0.25000 0.98392 0.08233 1.00000
  Tc2 Tc 0.25000 0.86712 0.45594 1.00000
  Tc3 Tc 0.75000 0.63600 0.79407 1.00000
  Tc4 Tc 0.75000 0.13288 0.54406 1.00000
  Tc5 Tc 0.25000 0.36400 0.20593 1.00000
  Tc6 Tc 0.75000 0.01608 0.91767 1.00000
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