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Tm7In4Ag

Alexandria ALEX

Alex-ID: agm003666845 · Space group: C2/m (#12)

Basic Information

Formula
Tm7In4Ag
Alex-ID
agm003666845
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.86
ų
Cell a
5.4593
Å
Cell b
9.1452
Å
Cell c
7.7836
Å
α angle
81.30
°
β angle
69.47
°
γ angle
72.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7In4Ag
Tm
7.00 · 58.3%
In
4.00 · 33.3%
Ag
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2782
eV/atom
Formation energy
-0.0913
eV/atom
Corrected total energy
-46.3264
eV
Raw total energy
-46.3264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0639
eV
DOS at Fermi level
10.9021
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Tm2InAg Tm2In Tm5In4

Computed at

2022-04-08 14:33:10.226753

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: agm003666845).

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 agm003666845
data_agm003666845
_cell_length_a     5.45930
_cell_length_b     9.14515
_cell_length_c     7.78358
_cell_angle_alpha  81.30437
_cell_angle_beta   69.47024
_cell_angle_gamma  72.63362
_cell_volume       346.86406
_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 0.78143 0.86720 0.56993 1.00000
  Tm2 Tm 0.21857 0.13280 0.43007 1.00000
  Tm3 Tm 0.07090 0.68304 0.17516 1.00000
  Tm4 Tm 0.92910 0.31696 0.82484 1.00000
  Tm5 Tm 0.34340 0.59209 0.72110 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.65660 0.40791 0.27890 1.00000
  In1 In 0.56777 0.22177 0.64269 1.00000
  In2 In 0.43223 0.77823 0.35731 1.00000
  In3 In 0.70700 0.65752 0.92848 1.00000
  In4 In 0.29300 0.34248 0.07152 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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