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Tb2Tm(MgAu2)3

Alexandria ALEX

Alex-ID: agm047538579 · Space group: Immm (#71)

Basic Information

Formula
Tb2Tm(MgAu2)3
Alex-ID
agm047538579
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.85
ų
Cell a
8.5343
Å
Cell b
8.5343
Å
Cell c
8.5343
Å
α angle
146.83
°
β angle
132.17
°
γ angle
59.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm(MgAu2)3
Tb
2.00 · 16.7%
Tm
1.00 · 8.3%
Mg
3.00 · 25.0%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.7794
eV/atom
Corrected total energy
-47.5364
eV
Raw total energy
-47.5364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

TbMgAu2 TmMgAu2

Computed at

2024-12-05 10:59:42

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: agm047538579).

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 agm047538579
data_agm047538579
_cell_length_a     8.53433
_cell_length_b     8.53433
_cell_length_c     8.53433
_cell_angle_alpha  146.83228
_cell_angle_beta   132.16760
_cell_angle_gamma  59.44440
_cell_volume       249.84710
_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 0.16613 0.66613 0.50000 1.00000
  Tb2 Tb 0.83387 0.33387 0.50000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.33293 0.33293 0.00000 1.00000
  Mg2 Mg 0.66707 0.66707 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.09286 0.83533 0.25753 1.00000
  Au2 Au 0.25303 0.50000 0.75303 1.00000
  Au3 Au 0.90714 0.16467 0.74247 1.00000
  Au4 Au 0.42220 0.16467 0.25753 1.00000
  Au5 Au 0.74697 0.50000 0.24697 1.00000
  Au6 Au 0.57780 0.83533 0.74247 1.00000
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