Navigation

HEAS Data Platform · Materials Science Database

Tm2Be3ZnAu4

Alexandria ALEX

Alex-ID: agm004534639 · Space group: P-4m2 (#115)

Basic Information

Formula
Tm2Be3ZnAu4
Alex-ID
agm004534639
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
171.05
ų
Cell a
4.2776
Å
Cell b
4.2776
Å
Cell c
9.3482
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Be3ZnAu4
Tm
2.00 · 20.0%
Be
3.00 · 30.0%
Zn
1.00 · 10.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-0.4480
eV/atom
Corrected total energy
-38.9891
eV
Raw total energy
-38.9891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
5.0699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

TmBe13 Zn2Au Zn3Au TmAu2

Computed at

2022-06-21 02:51:42.094576

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: agm004534639).

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 agm004534639
data_agm004534639
_cell_length_a     4.27762
_cell_length_b     4.27762
_cell_length_c     9.34822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.05436
_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 0.50000 0.00000 0.25006 1.00000
  Tm2 Tm 0.00000 0.50000 0.74994 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.88832 1.00000
  Be3 Be 0.00000 0.50000 0.11168 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.64570 1.00000
  Au4 Au 0.00000 0.50000 0.35430 1.00000
Get direct link