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TmMg2Au3

Alexandria ALEX

Alex-ID: agm034346905 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TmMg2Au3
Alex-ID
agm034346905
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
472.14
ų
Cell a
14.8164
Å
Cell b
14.8164
Å
Cell c
4.8126
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMg2Au3
Tm
4.00 · 16.7%
Mg
8.00 · 33.3%
Au
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.7081
eV/atom
Corrected total energy
-86.9645
eV
Raw total energy
-86.9645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0686
eV
DOS at Fermi level
8.4198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

TmMgAu2 MgAu

Computed at

2025-04-15 06:59:03

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: agm034346905).

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 agm034346905
data_agm034346905
_cell_length_a     14.81639
_cell_length_b     14.81639
_cell_length_c     4.81255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.45492
_cell_volume       472.14130
_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 0.70748 0.29252 0.75000 1.00000
  Tm2 Tm 0.29252 0.70748 0.25000 1.00000
  Tm3 Tm 0.45521 0.54479 0.25000 1.00000
  Tm4 Tm 0.54479 0.45521 0.75000 1.00000
  Mg1 Mg 0.62485 0.37515 0.25000 1.00000
  Mg2 Mg 0.21052 0.78948 0.75000 1.00000
  Mg3 Mg 0.78948 0.21052 0.25000 1.00000
  Mg4 Mg 0.37515 0.62485 0.75000 1.00000
  Mg5 Mg 0.87592 0.12408 0.75000 1.00000
  Mg6 Mg 0.95881 0.04119 0.25000 1.00000
  Mg7 Mg 0.04119 0.95881 0.75000 1.00000
  Mg8 Mg 0.12408 0.87592 0.25000 1.00000
  Au1 Au 0.44394 0.03332 0.25000 1.00000
  Au2 Au 0.96668 0.55606 0.25000 1.00000
  Au3 Au 0.55606 0.96668 0.75000 1.00000
  Au4 Au 0.03332 0.44394 0.75000 1.00000
  Au5 Au 0.63823 0.88988 0.25000 1.00000
  Au6 Au 0.11012 0.36177 0.25000 1.00000
  Au7 Au 0.20152 0.28387 0.75000 1.00000
  Au8 Au 0.71613 0.79848 0.75000 1.00000
  Au9 Au 0.79848 0.71613 0.25000 1.00000
  Au10 Au 0.28387 0.20152 0.25000 1.00000
  Au11 Au 0.36177 0.11012 0.75000 1.00000
  Au12 Au 0.88988 0.63823 0.75000 1.00000
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