Navigation

HEAS Data Platform · Materials Science Database

TmBeGe

Alexandria ALEX

Alex-ID: agm069323969 · Space group: I4_1md (#109)

Alexandria Database API

Basic Information

Formula
TmBeGe
Alex-ID
agm069323969
Elements
3
Sites
6
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
104.03
ų
Cell a
3.9222
Å
Cell b
3.9222
Å
Cell c
7.3067
Å
α angle
74.46
°
β angle
105.54
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmBeGe
Tm
2.00 · 33.3%
Be
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.6394
eV/atom
Corrected total energy
-29.4667
eV
Raw total energy
-29.4667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_619_spg9

Decomposition

TmBeGe

Computed at

2025-04-14 09:44:36

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: agm069323969).

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 agm069323969
data_agm069323969
_cell_length_a     3.92217
_cell_length_b     3.92217
_cell_length_c     7.30674
_cell_angle_alpha  74.46235
_cell_angle_beta   105.53765
_cell_angle_gamma  90.00600
_cell_volume       104.02593
_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 0.41682 0.33304 0.83268 1.00000
  Tm2 Tm 0.66696 0.58318 0.33268 1.00000
  Be1 Be 0.83418 0.91461 0.66757 1.00000
  Be2 Be 0.08539 0.16582 0.16757 1.00000
  Ge1 Ge 0.25056 0.99969 0.49997 1.00000
  Ge2 Ge 0.00031 0.74944 0.99997 1.00000
Get direct link