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Tb2Pm3Ge4

Alexandria ALEX

Alex-ID: agm005677534 · Space group: P2_1/c (#14)

Basic Information

Formula
Tb2Pm3Ge4
Alex-ID
agm005677534
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
460.10
ų
Cell a
7.7445
Å
Cell b
8.8687
Å
Cell c
7.9396
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm3Ge4
Tb
4.00 · 22.2%
Pm
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.8451
eV/atom
Corrected total energy
-99.1834
eV
Raw total energy
-99.1834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Tb3(PmGe2)2 Pm4Ge3 PmGe

Computed at

2023-06-27 04:32:18.064469

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: agm005677534).

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 agm005677534
data_agm005677534
_cell_length_a     7.74454
_cell_length_b     8.86874
_cell_length_c     7.93962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.46631
_cell_volume       460.09670
_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
  Tb1 Tb 0.50781 0.23742 0.33528 1.00000
  Tb2 Tb 0.99219 0.76258 0.83528 1.00000
  Tb3 Tb 0.49219 0.76258 0.66472 1.00000
  Tb4 Tb 0.00781 0.23742 0.16472 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.63174 0.19838 0.81862 1.00000
  Pm4 Pm 0.86826 0.80162 0.31862 1.00000
  Pm5 Pm 0.36826 0.80162 0.18138 1.00000
  Pm6 Pm 0.13174 0.19838 0.68138 1.00000
  Ge1 Ge 0.75711 0.08448 0.46201 1.00000
  Ge2 Ge 0.74289 0.91552 0.96201 1.00000
  Ge3 Ge 0.24289 0.91552 0.53799 1.00000
  Ge4 Ge 0.25711 0.08448 0.03799 1.00000
  Ge5 Ge 0.88256 0.50724 0.12719 1.00000
  Ge6 Ge 0.61744 0.49276 0.62719 1.00000
  Ge7 Ge 0.11744 0.49276 0.87281 1.00000
  Ge8 Ge 0.38256 0.50724 0.37281 1.00000
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