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Tm2Mn3Si4

Alexandria ALEX

Alex-ID: agm005679447 · Space group: P2_1/c (#14)

Basic Information

Formula
Tm2Mn3Si4
Alex-ID
agm005679447
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
264.76
ų
Cell a
6.6005
Å
Cell b
6.5249
Å
Cell c
6.5493
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Mn3Si4
Tm
4.00 · 22.2%
Mn
6.00 · 33.3%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-0.5327
eV/atom
Corrected total energy
-125.8765
eV
Raw total energy
-125.8765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
11.1483
Total magnetisation
2.7830
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Tm2Mn3Si5 Tm(MnSi)2 TmSi

Computed at

2023-06-28 08:07:40.292049

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: agm005679447).

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 agm005679447
data_agm005679447
_cell_length_a     6.60048
_cell_length_b     6.52494
_cell_length_c     6.54927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.17189
_cell_volume       264.76111
_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
  Tm1 Tm 0.55409 0.18822 0.33183 1.00000
  Tm2 Tm 0.94591 0.81178 0.83183 1.00000
  Tm3 Tm 0.44591 0.81178 0.66817 1.00000
  Tm4 Tm 0.05409 0.18822 0.16817 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.75567 0.24380 0.85501 1.00000
  Mn4 Mn 0.74433 0.75620 0.35501 1.00000
  Mn5 Mn 0.24433 0.75620 0.14499 1.00000
  Mn6 Mn 0.25567 0.24380 0.64499 1.00000
  Si1 Si 0.87943 0.10924 0.55827 1.00000
  Si2 Si 0.62057 0.89076 0.05827 1.00000
  Si3 Si 0.12057 0.89076 0.44173 1.00000
  Si4 Si 0.37943 0.10924 0.94173 1.00000
  Si5 Si 0.87148 0.51731 0.14673 1.00000
  Si6 Si 0.62852 0.48269 0.64673 1.00000
  Si7 Si 0.12852 0.48269 0.85327 1.00000
  Si8 Si 0.37148 0.51731 0.35327 1.00000
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