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HEAS Data Platform · Materials Science Database

Tm2Mg3Pd2

Alexandria ALEX

Alex-ID: agm003312482 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Mg3Pd2
Alex-ID
agm003312482
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.96
ų
Cell a
3.9079
Å
Cell b
5.5025
Å
Cell c
7.6990
Å
α angle
95.46
°
β angle
90.00
°
γ angle
110.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Mg3Pd2
Tm
2.00 · 28.6%
Mg
3.00 · 42.9%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.5565
eV/atom
Corrected total energy
-28.0079
eV
Raw total energy
-28.0079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
3.7309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

TmMgPd Mg

Computed at

2022-02-03 18:01:48.669866

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: agm003312482).

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 agm003312482
data_agm003312482
_cell_length_a     3.90786
_cell_length_b     5.50254
_cell_length_c     7.69898
_cell_angle_alpha  95.46366
_cell_angle_beta   90.00000
_cell_angle_gamma  110.79932
_cell_volume       153.95839
_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 0.62397 0.24794 0.36276 1.00000
  Tm2 Tm 0.37603 0.75206 0.63724 1.00000
  Mg1 Mg 0.30994 0.61989 0.13671 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.69006 0.38011 0.86329 1.00000
  Pd1 Pd 0.09243 0.18486 0.64707 1.00000
  Pd2 Pd 0.90757 0.81514 0.35293 1.00000
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