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PmTm5Au6

Alexandria ALEX

Alex-ID: agm006106914 · Space group: Immm (#71)

Basic Information

Formula
PmTm5Au6
Alex-ID
agm006106914
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
274.81
ų
Cell a
5.0727
Å
Cell b
7.0842
Å
Cell c
8.8009
Å
α angle
113.73
°
β angle
106.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm5Au6
Tm
5.00 · 41.7%
Au
6.00 · 50.0%
Pm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.8698
eV/atom
Corrected total energy
-57.2101
eV
Raw total energy
-57.2101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
5.6652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TmAu PmAu

Computed at

2023-09-03 10:12:21.705298

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: agm006106914).

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 agm006106914
data_agm006106914
_cell_length_a     5.07274
_cell_length_b     7.08424
_cell_length_c     8.80089
_cell_angle_alpha  113.73228
_cell_angle_beta   106.74912
_cell_angle_gamma  90.00188
_cell_volume       274.80606
_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 0.66543 0.16543 0.33087 1.00000
  Tm2 Tm 0.33234 0.33234 0.66469 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.66766 0.66766 0.33531 1.00000
  Tm5 Tm 0.33457 0.83457 0.66913 1.00000
  Au1 Au 0.82845 0.57130 0.65693 1.00000
  Au2 Au 0.82848 0.08563 0.65693 1.00000
  Au3 Au 0.50000 0.73503 1.00000 1.00000
  Au4 Au 0.50000 0.26497 0.00000 1.00000
  Au5 Au 0.17152 0.91437 0.34307 1.00000
  Au6 Au 0.17155 0.42870 0.34307 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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