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TmBeZn2Au5

Alexandria ALEX

Alex-ID: agm005178536 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
TmBeZn2Au5
Alex-ID
agm005178536
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.05
ų
Cell a
4.4404
Å
Cell b
5.9907
Å
Cell c
7.4981
Å
α angle
113.55
°
β angle
107.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmBeZn2Au5
Tm
1.00 · 11.1%
Be
1.00 · 11.1%
Zn
2.00 · 22.2%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
-0.2649
eV/atom
Corrected total energy
-29.5255
eV
Raw total energy
-29.5255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
3.3759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

TmAu3 Be5Au TmAu2 ZnAu

Computed at

2023-01-21 04:54:35.833444

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: agm005178536).

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 agm005178536
data_agm005178536
_cell_length_a     4.44041
_cell_length_b     5.99069
_cell_length_c     7.49806
_cell_angle_alpha  113.54583
_cell_angle_beta   107.22374
_cell_angle_gamma  90.00000
_cell_volume       173.04958
_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 0.00000 0.50000 0.00000 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.19883 0.19883 0.39765 1.00000
  Zn2 Zn 0.80117 0.80117 0.60235 1.00000
  Au1 Au 0.63232 0.86704 0.26464 1.00000
  Au2 Au 0.36768 0.13296 0.73536 1.00000
  Au3 Au 0.36768 0.60240 0.73536 1.00000
  Au4 Au 0.63232 0.39760 0.26464 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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