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Tm4Mg3In

Alexandria ALEX

Alex-ID: agm044215271 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tm4Mg3In
Alex-ID
agm044215271
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.59
ų
Cell a
9.1584
Å
Cell b
9.1584
Å
Cell c
9.1584
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Mg3In
Tm
4.00 · 50.0%
Mg
3.00 · 37.5%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.1742
eV/atom
Corrected total energy
-26.8330
eV
Raw total energy
-26.8330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

Tm4Mg3In

Computed at

2024-12-31 10:51:42

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: agm044215271).

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 agm044215271
data_agm044215271
_cell_length_a     9.15840
_cell_length_b     9.15840
_cell_length_c     9.15840
_cell_angle_alpha  33.51515
_cell_angle_beta   33.51515
_cell_angle_gamma  33.51515
_cell_volume       208.59198
_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 0.62507 0.62507 0.62507 1.00000
  Tm2 Tm 0.12466 0.12466 0.12466 1.00000
  Tm3 Tm 0.87534 0.87534 0.87534 1.00000
  Tm4 Tm 0.37493 0.37493 0.37493 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.24717 0.24717 0.24717 1.00000
  Mg3 Mg 0.75283 0.75283 0.75283 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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