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Tm2ThMg2

Alexandria ALEX

Alex-ID: agm034668651 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm2ThMg2
Alex-ID
agm034668651
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
139.66
ų
Cell a
11.7374
Å
Cell b
11.7374
Å
Cell c
11.7374
Å
α angle
162.91
°
β angle
162.91
°
γ angle
24.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ThMg2
Tm
2.00 · 40.0%
Th
1.00 · 20.0%
Mg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.0274
eV/atom
Corrected total energy
-19.6915
eV
Raw total energy
-19.6915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
5.8041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

Th TmMg

Computed at

2025-04-16 02:43:52

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: agm034668651).

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 agm034668651
data_agm034668651
_cell_length_a     11.73741
_cell_length_b     11.73741
_cell_length_c     11.73741
_cell_angle_alpha  162.90719
_cell_angle_beta   162.90719
_cell_angle_gamma  24.26425
_cell_volume       139.65791
_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 0.60707 0.60707 1.00000 1.00000
  Tm2 Tm 0.39293 0.39293 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.79262 0.79262 0.00000 1.00000
  Mg2 Mg 0.20738 0.20738 1.00000 1.00000
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