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Er3TmSi4

Alexandria ALEX

Alex-ID: agm003550179 · Space group: Immm (#71)

Basic Information

Formula
Er3TmSi4
Alex-ID
agm003550179
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
187.34
ų
Cell a
3.9381
Å
Cell b
6.1866
Å
Cell c
8.5194
Å
α angle
111.30
°
β angle
103.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3TmSi4
Er
3.00 · 37.5%
Tm
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2696
eV/atom
Formation energy
-0.5548
eV/atom
Corrected total energy
-44.2901
eV
Raw total energy
-44.2901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
5.8771
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

TmSi ErSi

Computed at

2022-03-23 02:28:21.089268

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: agm003550179).

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 agm003550179
data_agm003550179
_cell_length_a     3.93808
_cell_length_b     6.18661
_cell_length_c     8.51937
_cell_angle_alpha  111.29633
_cell_angle_beta   103.36331
_cell_angle_gamma  90.00000
_cell_volume       187.34250
_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 0.50000 0.00000 1.00000
  Er2 Er 0.19406 0.19391 0.38813 1.00000
  Er3 Er 0.80594 0.80609 0.61187 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.36839 0.55568 0.73677 1.00000
  Si2 Si 0.63161 0.44432 0.26323 1.00000
  Si3 Si 0.63152 0.81870 0.26304 1.00000
  Si4 Si 0.36848 0.18130 0.73696 1.00000
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