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TmMg2(GeIr)2

Alexandria ALEX

Alex-ID: agm024742390 · Space group: R-3m (#166)

Basic Information

Formula
TmMg2(GeIr)2
Alex-ID
agm024742390
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.89
ų
Cell a
8.3282
Å
Cell b
8.3282
Å
Cell c
8.3282
Å
α angle
30.12
°
β angle
30.12
°
γ angle
30.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMg2(GeIr)2
Tm
1.00 · 14.3%
Mg
2.00 · 28.6%
Ge
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.6185
eV/atom
Corrected total energy
-38.9467
eV
Raw total energy
-38.9467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

TmGeIr Mg2GeIr

Computed at

2025-05-19 11:25:30

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: agm024742390).

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 agm024742390
data_agm024742390
_cell_length_a     8.32823
_cell_length_b     8.32823
_cell_length_c     8.32823
_cell_angle_alpha  30.12249
_cell_angle_beta   30.12249
_cell_angle_gamma  30.12249
_cell_volume       128.88781
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.86449 0.86449 0.86449 1.00000
  Mg2 Mg 0.13551 0.13551 0.13551 1.00000
  Ge1 Ge 0.40640 0.40640 0.40640 1.00000
  Ge2 Ge 0.59360 0.59360 0.59360 1.00000
  Ir1 Ir 0.25367 0.25367 0.25367 1.00000
  Ir2 Ir 0.74633 0.74633 0.74633 1.00000
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