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Tm2GeHPd

Alexandria ALEX

Alex-ID: agm007631399 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tm2GeHPd
Alex-ID
agm007631399
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
177.55
ų
Cell a
4.1631
Å
Cell b
5.8045
Å
Cell c
8.0296
Å
α angle
66.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2GeHPd
Tm
4.00 · 40.0%
Ge
2.00 · 20.0%
H
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-0.8126
eV/atom
Corrected total energy
-52.1118
eV
Raw total energy
-52.1118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2137_spg11

Decomposition

Tm4Ge3 TmPd TmGePd TmH2

Computed at

2024-03-16 09:06:40.874508

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: agm007631399).

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 agm007631399
data_agm007631399
_cell_length_a     4.16311
_cell_length_b     5.80450
_cell_length_c     8.02961
_cell_angle_alpha  66.21062
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.54746
_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 0.75000 0.77277 0.92642 1.00000
  Tm2 Tm 0.75000 0.28658 0.42240 1.00000
  Tm3 Tm 0.25000 0.22723 0.07358 1.00000
  Tm4 Tm 0.25000 0.71342 0.57760 1.00000
  Ge1 Ge 0.25000 0.65797 0.21764 1.00000
  Ge2 Ge 0.75000 0.34203 0.78236 1.00000
  H1 H 0.25000 0.62922 0.87695 1.00000
  H2 H 0.75000 0.37078 0.12305 1.00000
  Pd1 Pd 0.25000 0.14106 0.70317 1.00000
  Pd2 Pd 0.75000 0.85894 0.29683 1.00000
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