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Tm(MgPd)2

Alexandria ALEX

Alex-ID: agm003389166 · Space group: C2/m (#12)

Basic Information

Formula
Tm(MgPd)2
Alex-ID
agm003389166
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.93
ų
Cell a
4.7744
Å
Cell b
4.7744
Å
Cell c
5.9952
Å
α angle
61.43
°
β angle
61.43
°
γ angle
56.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(MgPd)2
Tm
1.00 · 20.0%
Mg
2.00 · 40.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.6345
eV/atom
Corrected total energy
-21.2188
eV
Raw total energy
-21.2188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

TmMgPd MgPd

Computed at

2022-02-19 17:15:23.545595

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: agm003389166).

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 agm003389166
data_agm003389166
_cell_length_a     4.77441
_cell_length_b     4.77441
_cell_length_c     5.99521
_cell_angle_alpha  61.43302
_cell_angle_beta   61.43302
_cell_angle_gamma  56.74090
_cell_volume       95.92715
_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 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.20687 0.70687 0.35586 1.00000
  Mg2 Mg 0.79313 0.29313 0.64414 1.00000
  Pd1 Pd 0.58869 0.08869 0.21964 1.00000
  Pd2 Pd 0.41131 0.91131 0.78036 1.00000
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