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Tb(Mg3Pt)2

Alexandria ALEX

Alex-ID: agm097610322 · Space group: Pm (#6)

Basic Information

Formula
Tb(Mg3Pt)2
Alex-ID
agm097610322
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
193.77
ų
Cell a
4.4971
Å
Cell b
5.7724
Å
Cell c
7.4649
Å
α angle
89.30
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Mg3Pt)2
Tb
1.00 · 11.1%
Mg
6.00 · 66.7%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1557
eV/atom
Formation energy
-0.4243
eV/atom
Corrected total energy
-30.1945
eV
Raw total energy
-30.1945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6236_spg6

Decomposition

TbMgPt Mg3Pt Mg

Computed at

2025-04-07 01:45:37

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: agm097610322).

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 agm097610322
data_agm097610322
_cell_length_a     4.49706
_cell_length_b     5.77241
_cell_length_c     7.46488
_cell_angle_alpha  89.30217
_cell_angle_beta   89.97625
_cell_angle_gamma  90.00040
_cell_volume       193.76549
_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
  Tb1 Tb 0.55513 0.73663 0.25910 1.00000
  Mg1 Mg 0.55564 0.31971 0.89389 1.00000
  Mg2 Mg 0.05581 0.48659 0.56250 1.00000
  Mg3 Mg 0.05592 0.19425 0.15854 1.00000
  Mg4 Mg 0.05540 0.67635 0.94894 1.00000
  Mg5 Mg 0.55566 0.21173 0.46127 1.00000
  Mg6 Mg 0.55583 0.83439 0.71237 1.00000
  Pt1 Pt 0.05548 0.10940 0.80088 1.00000
  Pt2 Pt 0.05512 0.93095 0.45252 1.00000
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