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Tm(MgIn3)2

Alexandria ALEX

Alex-ID: agm005678058 · Space group: C2/c (#15)

Basic Information

Formula
Tm(MgIn3)2
Alex-ID
agm005678058
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
457.64
ų
Cell a
6.5959
Å
Cell b
8.8122
Å
Cell c
8.8122
Å
α angle
85.57
°
β angle
70.99
°
γ angle
70.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(MgIn3)2
Tm
2.00 · 11.1%
Mg
4.00 · 22.2%
In
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
-0.0696
eV/atom
Corrected total energy
-49.8102
eV
Raw total energy
-49.8102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0498
eV
DOS at Fermi level
7.6556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2840_spg15

Decomposition

MgIn6 Mg4In3 TmIn3

Computed at

2023-07-08 15:30:12.810442

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: agm005678058).

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 agm005678058
data_agm005678058
_cell_length_a     6.59587
_cell_length_b     8.81222
_cell_length_c     8.81222
_cell_angle_alpha  85.56757
_cell_angle_beta   70.99328
_cell_angle_gamma  70.99330
_cell_volume       457.63831
_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 0.25000 0.13948 0.86052 1.00000
  Tm2 Tm 0.75000 0.86052 0.13948 1.00000
  Mg1 Mg 0.12261 0.65580 0.71688 1.00000
  Mg2 Mg 0.37739 0.28312 0.34420 1.00000
  Mg3 Mg 0.87739 0.34420 0.28312 1.00000
  Mg4 Mg 0.62261 0.71688 0.65580 1.00000
  In1 In 0.47496 0.63933 0.36261 1.00000
  In2 In 0.02504 0.63739 0.36067 1.00000
  In3 In 0.52504 0.36067 0.63739 1.00000
  In4 In 0.97496 0.36261 0.63933 1.00000
  In5 In 0.74506 0.02264 0.45522 1.00000
  In6 In 0.75494 0.54478 0.97736 1.00000
  In7 In 0.25494 0.97736 0.54478 1.00000
  In8 In 0.24506 0.45522 0.02264 1.00000
  In9 In 0.29197 0.78272 0.97399 1.00000
  In10 In 0.20803 0.02601 0.21728 1.00000
  In11 In 0.70803 0.21728 0.02601 1.00000
  In12 In 0.79197 0.97399 0.78272 1.00000
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