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Tm3Mn2Ir7

Alexandria ALEX

Alex-ID: agm024784339 · Space group: R-3m (#166)

Basic Information

Formula
Tm3Mn2Ir7
Alex-ID
agm024784339
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.43
ų
Cell a
8.9288
Å
Cell b
8.9288
Å
Cell c
8.9288
Å
α angle
34.84
°
β angle
34.84
°
γ angle
34.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Mn2Ir7
Tm
3.00 · 25.0%
Mn
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.6191
eV/atom
Corrected total energy
-101.2095
eV
Raw total energy
-101.2095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.8177
Total magnetisation
6.8259
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

TmIr2 Tm2MnIr3 Mn5Ir3

Computed at

2025-05-17 01:53:06

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: agm024784339).

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 agm024784339
data_agm024784339
_cell_length_a     8.92876
_cell_length_b     8.92876
_cell_length_c     8.92876
_cell_angle_alpha  34.84469
_cell_angle_beta   34.84469
_cell_angle_gamma  34.84469
_cell_volume       207.42550
_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
  Tm2 Tm 0.14006 0.14006 0.14006 1.00000
  Tm3 Tm 0.85994 0.85994 0.85994 1.00000
  Mn1 Mn 0.33497 0.33497 0.33497 1.00000
  Mn2 Mn 0.66503 0.66503 0.66503 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07624 0.58381 0.58381 1.00000
  Ir3 Ir 0.58381 0.58381 0.07624 1.00000
  Ir4 Ir 0.58381 0.07624 0.58381 1.00000
  Ir5 Ir 0.92376 0.41619 0.41619 1.00000
  Ir6 Ir 0.41619 0.92376 0.41619 1.00000
  Ir7 Ir 0.41619 0.41619 0.92376 1.00000
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