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Tm2Ge3Ir

Alexandria ALEX

Alex-ID: agm005696703 · Space group: Cm (#8)

Basic Information

Formula
Tm2Ge3Ir
Alex-ID
agm005696703
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
117.35
ų
Cell a
4.3665
Å
Cell b
5.5677
Å
Cell c
5.7329
Å
α angle
74.33
°
β angle
67.62
°
γ angle
66.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ge3Ir
Tm
2.00 · 33.3%
Ge
3.00 · 50.0%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.7317
eV/atom
Corrected total energy
-36.0463
eV
Raw total energy
-36.0463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

Tm2Ge2Ir TmGe2Ir Tm3Ge4

Computed at

2023-08-18 05:55:31.192516

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: agm005696703).

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 agm005696703
data_agm005696703
_cell_length_a     4.36646
_cell_length_b     5.56773
_cell_length_c     5.73291
_cell_angle_alpha  74.32627
_cell_angle_beta   67.61526
_cell_angle_gamma  66.91339
_cell_volume       117.34877
_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 0.54903 0.19211 0.70982 1.00000
  Tm2 Tm 0.43679 0.80970 0.31672 1.00000
  Ge1 Ge 0.86568 0.60786 0.66077 1.00000
  Ge2 Ge 0.81672 0.25181 0.11474 1.00000
  Ge3 Ge 0.16205 0.76099 0.91490 1.00000
  Ir1 Ir 0.16971 0.37753 0.28304 1.00000
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