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Tm4MnRh2

Alexandria ALEX

Alex-ID: agm012372989 · Space group: C2/m (#12)

Basic Information

Formula
Tm4MnRh2
Alex-ID
agm012372989
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.43
ų
Cell a
5.9009
Å
Cell b
5.9009
Å
Cell c
8.5372
Å
α angle
51.60
°
β angle
51.60
°
γ angle
43.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4MnRh2
Tm
4.00 · 57.1%
Mn
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1998
eV/atom
Formation energy
-0.4293
eV/atom
Corrected total energy
-44.7638
eV
Raw total energy
-44.7638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.8060
Total magnetisation
2.0521
μB

Additional Information

Prototype ID

AB2C4_168_spg1

Decomposition

Tm7Rh3 Tm3Mn29 Tm5Rh3

Computed at

2024-05-30 03:02:16.839850

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: agm012372989).

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 agm012372989
data_agm012372989
_cell_length_a     5.90095
_cell_length_b     5.90095
_cell_length_c     8.53725
_cell_angle_alpha  51.60158
_cell_angle_beta   51.60158
_cell_angle_gamma  43.62232
_cell_volume       152.43369
_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 0.69543 0.69543 0.39473 1.00000
  Tm2 Tm 0.30457 0.30457 0.60527 1.00000
  Tm3 Tm 0.38320 0.38320 0.94213 1.00000
  Tm4 Tm 0.61680 0.61680 0.05787 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00464 0.00464 0.32263 1.00000
  Rh2 Rh 0.99536 0.99536 0.67737 1.00000
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