Navigation

HEAS Data Platform · Materials Science Database

Tm7AlIn4

Alexandria ALEX

Alex-ID: agm003669005 · Space group: C2/m (#12)

Basic Information

Formula
Tm7AlIn4
Alex-ID
agm003669005
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.49
ų
Cell a
5.5254
Å
Cell b
9.1353
Å
Cell c
7.7194
Å
α angle
81.61
°
β angle
69.03
°
γ angle
72.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7AlIn4
Tm
7.00 · 58.3%
Al
1.00 · 8.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3048
eV/atom
Formation energy
-0.0756
eV/atom
Corrected total energy
-47.0320
eV
Raw total energy
-47.0320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
12.4388
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Tm5In4 Tm2In TmAl2

Computed at

2022-04-08 15:07:05.193928

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: agm003669005).

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 agm003669005
data_agm003669005
_cell_length_a     5.52543
_cell_length_b     9.13532
_cell_length_c     7.71942
_cell_angle_alpha  81.61399
_cell_angle_beta   69.02924
_cell_angle_gamma  72.39690
_cell_volume       346.49391
_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 0.78416 0.86677 0.56492 1.00000
  Tm2 Tm 0.21584 0.13323 0.43508 1.00000
  Tm3 Tm 0.07140 0.68308 0.17412 1.00000
  Tm4 Tm 0.92860 0.31692 0.82588 1.00000
  Tm5 Tm 0.34390 0.59172 0.72049 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.65610 0.40828 0.27951 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  In1 In 0.56590 0.22338 0.64481 1.00000
  In2 In 0.43410 0.77662 0.35519 1.00000
  In3 In 0.70620 0.65745 0.93016 1.00000
  In4 In 0.29380 0.34255 0.06984 1.00000
Get direct link