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Tm4Mg3In2

Alexandria ALEX

Alex-ID: agm005640152 · Space group: P-3m1 (#164)

Basic Information

Formula
Tm4Mg3In2
Alex-ID
agm005640152
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
233.67
ų
Cell a
5.2071
Å
Cell b
5.2080
Å
Cell c
9.9498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Mg3In2
Tm
4.00 · 44.4%
Mg
3.00 · 33.3%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.2257
eV/atom
Corrected total energy
-30.2401
eV
Raw total energy
-30.2401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.1331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Tm4Mg3In TmMgIn Tm2MgIn

Computed at

2023-06-30 20:29:23.722402

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: agm005640152).

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 agm005640152
data_agm005640152
_cell_length_a     5.20712
_cell_length_b     5.20798
_cell_length_c     9.94981
_cell_angle_alpha  89.99977
_cell_angle_beta   90.00240
_cell_angle_gamma  59.99956
_cell_volume       233.67425
_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 0.66674 0.66655 0.87424 1.00000
  Tm2 Tm 0.99995 0.00007 0.32711 1.00000
  Tm3 Tm 0.00005 0.99993 0.67289 1.00000
  Tm4 Tm 0.33326 0.33345 0.12576 1.00000
  Mg1 Mg 0.33339 0.33326 0.48854 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.66661 0.66674 0.51146 1.00000
  In1 In 0.33348 0.33311 0.80287 1.00000
  In2 In 0.66652 0.66689 0.19713 1.00000
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