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Pr3TmSi4

Alexandria ALEX

Alex-ID: agm003550164 · Space group: Immm (#71)

Basic Information

Formula
Pr3TmSi4
Alex-ID
agm003550164
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
214.38
ų
Cell a
4.2677
Å
Cell b
6.2549
Å
Cell c
8.8790
Å
α angle
110.63
°
β angle
103.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3TmSi4
Pr
3.00 · 37.5%
Tm
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2085
eV/atom
Formation energy
-0.5511
eV/atom
Corrected total energy
-44.9243
eV
Raw total energy
-44.9243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
7.1357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

TmSi PrSi

Computed at

2022-03-23 02:35:05.529330

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: agm003550164).

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 agm003550164
data_agm003550164
_cell_length_a     4.26770
_cell_length_b     6.25487
_cell_length_c     8.87901
_cell_angle_alpha  110.63154
_cell_angle_beta   103.90574
_cell_angle_gamma  90.00000
_cell_volume       214.37635
_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
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.19331 0.19328 0.38663 1.00000
  Pr3 Pr 0.80669 0.80672 0.61337 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.37123 0.55745 0.74247 1.00000
  Si2 Si 0.62877 0.44255 0.25753 1.00000
  Si3 Si 0.62878 0.81509 0.25755 1.00000
  Si4 Si 0.37122 0.18491 0.74245 1.00000
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