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TmZrGe

Alexandria ALEX

Alex-ID: agm002339827 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
TmZrGe
Alex-ID
agm002339827
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
199.65
ų
Cell a
3.8721
Å
Cell b
7.7160
Å
Cell c
7.7160
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZrGe
Ge
3.00 · 33.3%
Tm
3.00 · 33.3%
Zr
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1815
eV/atom
Formation energy
-0.5454
eV/atom
Corrected total energy
-57.8198
eV
Raw total energy
-57.8198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.3739
Total magnetisation
0.7257
μB

Additional Information

Prototype ID

ABC_11_spg189

Decomposition

Tm5Ge3 Zr2Ge Tm

Computed at

2019-02-08 14:23:16

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: agm002339827).

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 agm002339827
data_agm002339827
_cell_length_a     3.87209
_cell_length_b     7.71598
_cell_length_c     7.71598
_cell_angle_alpha  119.99976
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.64525
_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
  Ge1 Ge 0.00000 0.33333 0.66670 1.00000
  Ge2 Ge 0.50000 0.99996 0.99996 1.00000
  Ge3 Ge 0.00000 0.66670 0.33333 1.00000
  Tm1 Tm 0.00000 0.73548 0.73548 1.00000
  Tm2 Tm 0.00000 0.26450 0.00005 1.00000
  Tm3 Tm 0.00000 0.00005 0.26450 1.00000
  Zr1 Zr 0.50000 0.00001 0.59496 1.00000
  Zr2 Zr 0.50000 0.40507 0.40507 1.00000
  Zr3 Zr 0.50000 0.59496 0.00001 1.00000
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