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Ac2Tm3Au4

Alexandria ALEX

Alex-ID: agm005683989 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2Tm3Au4
Alex-ID
agm005683989
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
490.20
ų
Cell a
8.5989
Å
Cell b
7.8510
Å
Cell c
7.7950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tm3Au4
Ac
4.00 · 22.2%
Tm
6.00 · 33.3%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.7743
eV/atom
Corrected total energy
-83.4190
eV
Raw total energy
-83.4190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Ac7Au3 TmAu AcAu

Computed at

2023-06-29 05:44:56.014453

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: agm005683989).

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 agm005683989
data_agm005683989
_cell_length_a     8.59887
_cell_length_b     7.85102
_cell_length_c     7.79502
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.32740
_cell_volume       490.20309
_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
  Ac1 Ac 0.58590 0.19386 0.32953 1.00000
  Ac2 Ac 0.91410 0.80614 0.82953 1.00000
  Ac3 Ac 0.41410 0.80614 0.67047 1.00000
  Ac4 Ac 0.08590 0.19386 0.17047 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.74951 0.25086 0.84955 1.00000
  Tm4 Tm 0.75049 0.74914 0.34955 1.00000
  Tm5 Tm 0.25049 0.74914 0.15045 1.00000
  Tm6 Tm 0.24951 0.25086 0.65045 1.00000
  Au1 Au 0.87834 0.09963 0.55354 1.00000
  Au2 Au 0.62166 0.90037 0.05354 1.00000
  Au3 Au 0.12166 0.90037 0.44646 1.00000
  Au4 Au 0.37834 0.09963 0.94646 1.00000
  Au5 Au 0.87873 0.51691 0.13862 1.00000
  Au6 Au 0.62127 0.48309 0.63862 1.00000
  Au7 Au 0.12127 0.48309 0.86138 1.00000
  Au8 Au 0.37873 0.51691 0.36138 1.00000
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