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TmTiGeH

Alexandria ALEX

Alex-ID: agm073032503 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
TmTiGeH
Alex-ID
agm073032503
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
122.91
ų
Cell a
3.9813
Å
Cell b
3.9813
Å
Cell c
7.7543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTiGeH
Tm
2.00 · 25.0%
Ti
2.00 · 25.0%
Ge
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.7232
eV/atom
Corrected total energy
-46.2326
eV
Raw total energy
-46.2326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0512
eV
DOS at Fermi level
4.8245
Total magnetisation
0.8231
μB

Additional Information

Prototype ID

ABCD_1536_spg129

Decomposition

TmH2 Tm2Ti3Ge4 Tm4Ge3 Ti5Ge3

Computed at

2024-10-29 03:50:40

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: agm073032503).

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 agm073032503
data_agm073032503
_cell_length_a     3.98132
_cell_length_b     3.98132
_cell_length_c     7.75430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.91247
_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 0.35266 1.00000
  Tm2 Tm 0.50000 0.00000 0.64734 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.74217 1.00000
  Ge2 Ge 0.50000 0.00000 0.25783 1.00000
  H1 H 0.00000 0.50000 0.06655 1.00000
  H2 H 0.50000 0.00000 0.93345 1.00000
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