Navigation

HEAS Data Platform · Materials Science Database

Pm5TmGe2

Alexandria ALEX

Alex-ID: agm003480197 · Space group: Immm (#71)

Basic Information

Formula
Pm5TmGe2
Alex-ID
agm003480197
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
230.85
ų
Cell a
4.4749
Å
Cell b
7.5425
Å
Cell c
7.5425
Å
α angle
79.32
°
β angle
72.74
°
γ angle
72.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5TmGe2
Pm
5.00 · 62.5%
Tm
1.00 · 12.5%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2144
eV/atom
Formation energy
-0.2875
eV/atom
Corrected total energy
-39.7592
eV
Raw total energy
-39.7592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
8.9752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_54_spg71

Decomposition

Pm5Ge3 Tm5Ge3 Pm

Computed at

2022-02-20 17:05:32.260539

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: agm003480197).

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 agm003480197
data_agm003480197
_cell_length_a     4.47491
_cell_length_b     7.54252
_cell_length_c     7.54252
_cell_angle_alpha  79.31904
_cell_angle_beta   72.74376
_cell_angle_gamma  72.74376
_cell_volume       230.84691
_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
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.66021 0.52929 0.15030 1.00000
  Pm3 Pm 0.33979 0.47071 0.84970 1.00000
  Pm4 Pm 0.33979 0.84970 0.47071 1.00000
  Pm5 Pm 0.66021 0.15030 0.52929 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.70192 0.79808 0.79808 1.00000
  Ge2 Ge 0.29808 0.20192 0.20192 1.00000
Get direct link