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Tm4Mg2In

Alexandria ALEX

Alex-ID: agm003449092 · Space group: P2_1/m (#11)

Basic Information

Formula
Tm4Mg2In
Alex-ID
agm003449092
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
392.37
ų
Cell a
8.0128
Å
Cell b
6.2426
Å
Cell c
8.9792
Å
α angle
90.00
°
β angle
119.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Mg2In
Tm
8.00 · 57.1%
Mg
4.00 · 28.6%
In
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1865
eV/atom
Formation energy
0.0008
eV/atom
Corrected total energy
-47.6792
eV
Raw total energy
-47.6792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
16.2783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_900_spg11

Decomposition

Tm4Mg3In Tm2Mg Tm2In

Computed at

2022-02-17 23:21:23.816773

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: agm003449092).

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 agm003449092
data_agm003449092
_cell_length_a     8.01279
_cell_length_b     6.24263
_cell_length_c     8.97923
_cell_angle_alpha  90.00000
_cell_angle_beta   119.12249
_cell_angle_gamma  90.00000
_cell_volume       392.36815
_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 0.59723 0.50502 0.21843 1.00000
  Tm2 Tm 0.03302 0.75000 0.80360 1.00000
  Tm3 Tm 0.96698 0.25000 0.19640 1.00000
  Tm4 Tm 0.59723 0.99498 0.21843 1.00000
  Tm5 Tm 0.95020 0.25000 0.56663 1.00000
  Tm6 Tm 0.40277 0.00502 0.78157 1.00000
  Tm7 Tm 0.40277 0.49498 0.78157 1.00000
  Tm8 Tm 0.04980 0.75000 0.43337 1.00000
  Mg1 Mg 0.80121 0.75000 0.01587 1.00000
  Mg2 Mg 0.19879 0.25000 0.98413 1.00000
  Mg3 Mg 0.41911 0.25000 0.44662 1.00000
  Mg4 Mg 0.58089 0.75000 0.55338 1.00000
  In1 In 0.24039 0.75000 0.19927 1.00000
  In2 In 0.75961 0.25000 0.80073 1.00000
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