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Tm3As4Ir7

Alexandria ALEX

Alex-ID: agm008540965 · Space group: C2/m (#12)

Basic Information

Formula
Tm3As4Ir7
Alex-ID
agm008540965
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.35
ų
Cell a
7.8473
Å
Cell b
7.8473
Å
Cell c
9.4099
Å
α angle
57.08
°
β angle
57.08
°
γ angle
29.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3As4Ir7
Tm
3.00 · 21.4%
As
4.00 · 28.6%
Ir
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.7075
eV/atom
Corrected total energy
-103.9440
eV
Raw total energy
-103.9440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
5.2240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_37_spg12

Decomposition

As2Ir TmIr2 TmAs

Computed at

2024-05-09 09:47:27.553971

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: agm008540965).

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 agm008540965
data_agm008540965
_cell_length_a     7.84727
_cell_length_b     7.84727
_cell_length_c     9.40990
_cell_angle_alpha  57.08229
_cell_angle_beta   57.08229
_cell_angle_gamma  29.83105
_cell_volume       238.34595
_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 0.32922 0.32922 0.16676 1.00000
  Tm2 Tm 0.67078 0.67078 0.83324 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  As1 As 0.66704 0.66704 0.22959 1.00000
  As2 As 0.33296 0.33296 0.77041 1.00000
  As3 As 0.88959 0.88959 0.33192 1.00000
  As4 As 0.11041 0.11041 0.66808 1.00000
  Ir1 Ir 0.30280 0.30280 0.54456 1.00000
  Ir2 Ir 0.48989 0.48989 0.78904 1.00000
  Ir3 Ir 0.83712 0.83712 0.92751 1.00000
  Ir4 Ir 0.69720 0.69720 0.45544 1.00000
  Ir5 Ir 0.16288 0.16288 0.07249 1.00000
  Ir6 Ir 0.00000 0.00000 0.00000 1.00000
  Ir7 Ir 0.51011 0.51011 0.21096 1.00000
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