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Tm2Mg(InRh)2

Alexandria ALEX

Alex-ID: agm024863896 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Mg(InRh)2
Alex-ID
agm024863896
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.01
ų
Cell a
5.4344
Å
Cell b
5.4344
Å
Cell c
7.3269
Å
α angle
70.55
°
β angle
109.45
°
γ angle
133.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Mg(InRh)2
Tm
2.00 · 28.6%
Mg
1.00 · 14.3%
In
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.6468
eV/atom
Corrected total energy
-35.3073
eV
Raw total energy
-35.3073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0704
eV
DOS at Fermi level
3.9117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Tm4MgRh5 Tm3(In2Rh)2 TmInRh Mg5Rh2

Computed at

2025-05-19 23:03:57

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: agm024863896).

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 agm024863896
data_agm024863896
_cell_length_a     5.43442
_cell_length_b     5.43442
_cell_length_c     7.32687
_cell_angle_alpha  70.55299
_cell_angle_beta   109.44701
_cell_angle_gamma  133.19269
_cell_volume       147.00893
_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 0.65002 0.34998 0.79632 1.00000
  Tm2 Tm 0.34998 0.65002 0.20368 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.12971 0.87029 0.44219 1.00000
  In2 In 0.87029 0.12971 0.55781 1.00000
  Rh1 Rh 0.64563 0.35437 0.18704 1.00000
  Rh2 Rh 0.35437 0.64563 0.81296 1.00000
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