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Pm2SmGe2

Alexandria ALEX

Alex-ID: agm003387348 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm2SmGe2
Alex-ID
agm003387348
Elements
3
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
282.69
ų
Cell a
5.0996
Å
Cell b
6.2765
Å
Cell c
8.8320
Å
α angle
89.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmGe2
Pm
4.00 · 40.0%
Sm
2.00 · 20.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-0.6485
eV/atom
Corrected total energy
-53.4037
eV
Raw total energy
-53.4037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6561
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_1006_spg164

Decomposition

Pm5Sm5Ge6 Sm5Ge3 Pm4Ge3

Computed at

2022-02-10 15:08:23.237715

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: agm003387348).

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 agm003387348
data_agm003387348
_cell_length_a     5.09957
_cell_length_b     6.27654
_cell_length_c     8.83199
_cell_angle_alpha  89.96841
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.69128
_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 0.25000 0.68931 0.91622 1.00000
  Pm2 Pm 0.75000 0.31069 0.08378 1.00000
  Pm3 Pm 0.25000 0.30956 0.58296 1.00000
  Pm4 Pm 0.75000 0.69044 0.41704 1.00000
  Sm1 Sm 0.25000 0.99958 0.24932 1.00000
  Sm2 Sm 0.75000 0.00042 0.75068 1.00000
  Ge1 Ge 0.25000 0.79466 0.58324 1.00000
  Ge2 Ge 0.75000 0.20534 0.41676 1.00000
  Ge3 Ge 0.25000 0.20527 0.91665 1.00000
  Ge4 Ge 0.75000 0.79473 0.08335 1.00000
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