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Tm(MnAu2)4

Alexandria ALEX

Alex-ID: agm097637366 · Space group: Pm (#6)

Basic Information

Formula
Tm(MnAu2)4
Alex-ID
agm097637366
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
240.66
ų
Cell a
4.6868
Å
Cell b
7.7849
Å
Cell c
7.6655
Å
α angle
120.63
°
β angle
89.98
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(MnAu2)4
Tm
1.00 · 7.7%
Mn
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1500
eV/atom
Formation energy
-0.1328
eV/atom
Corrected total energy
-69.0945
eV
Raw total energy
-69.0945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
7.9019
Total magnetisation
16.4001
μB

Additional Information

Prototype ID

AB4C8_1993_spg6

Decomposition

TmAu3 MnAu2 Mn

Computed at

2025-06-16 20:24:13

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: agm097637366).

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 agm097637366
data_agm097637366
_cell_length_a     4.68679
_cell_length_b     7.78492
_cell_length_c     7.66548
_cell_angle_alpha  120.63057
_cell_angle_beta   89.97763
_cell_angle_gamma  90.12968
_cell_volume       240.65994
_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 0.38462 0.28760 0.17311 1.00000
  Mn1 Mn 0.88374 0.81662 0.79648 1.00000
  Mn2 Mn 0.88476 0.94190 0.49442 1.00000
  Mn3 Mn 0.88495 0.64519 0.05782 1.00000
  Mn4 Mn 0.88529 0.37646 0.62703 1.00000
  Au1 Au 0.88427 0.07617 0.21554 1.00000
  Au2 Au 0.88465 0.22781 0.90495 1.00000
  Au3 Au 0.38518 0.71026 0.29685 1.00000
  Au4 Au 0.38521 0.42912 0.86586 1.00000
  Au5 Au 0.88486 0.54195 0.38608 1.00000
  Au6 Au 0.38455 0.14162 0.45892 1.00000
  Au7 Au 0.38372 0.83836 0.00141 1.00000
  Au8 Au 0.38420 0.96694 0.72152 1.00000
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