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Tm2ZnGeH

Alexandria ALEX

Alex-ID: agm007180893 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tm2ZnGeH
Alex-ID
agm007180893
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
183.37
ų
Cell a
3.9876
Å
Cell b
7.9048
Å
Cell c
6.4856
Å
α angle
63.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ZnGeH
Tm
4.00 · 40.0%
Zn
2.00 · 20.0%
Ge
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1811
eV/atom
Formation energy
-0.5233
eV/atom
Corrected total energy
-41.3894
eV
Raw total energy
-41.3894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Tm4Ge3 Tm3(Zn2Ge)2 TmH2 TmZn2

Computed at

2024-03-17 01:51:55.578916

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: agm007180893).

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 agm007180893
data_agm007180893
_cell_length_a     3.98762
_cell_length_b     7.90484
_cell_length_c     6.48563
_cell_angle_alpha  63.76198
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.37279
_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 0.25000 0.42150 0.27693 1.00000
  Tm2 Tm 0.25000 0.17362 0.96033 1.00000
  Tm3 Tm 0.75000 0.57850 0.72307 1.00000
  Tm4 Tm 0.75000 0.82638 0.03967 1.00000
  Zn1 Zn 0.75000 0.05995 0.33633 1.00000
  Zn2 Zn 0.25000 0.94005 0.66367 1.00000
  Ge1 Ge 0.75000 0.21501 0.63194 1.00000
  Ge2 Ge 0.25000 0.78499 0.36806 1.00000
  H1 H 0.75000 0.54127 0.08939 1.00000
  H2 H 0.25000 0.45873 0.91061 1.00000
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