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Pm7SmGe4

Alexandria ALEX

Alex-ID: agm003664577 · Space group: C2/m (#12)

Basic Information

Formula
Pm7SmGe4
Alex-ID
agm003664577
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.84
ų
Cell a
5.6727
Å
Cell b
9.1236
Å
Cell c
7.4154
Å
α angle
78.88
°
β angle
67.51
°
γ angle
71.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7SmGe4
Pm
7.00 · 58.3%
Sm
1.00 · 8.3%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3443
eV/atom
Formation energy
-0.3062
eV/atom
Corrected total energy
-60.1220
eV
Raw total energy
-60.1220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
9.7453
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pm5Ge3 Pm5Sm5Ge6 Pm

Computed at

2022-04-20 08:33:26.376397

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: agm003664577).

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 agm003664577
data_agm003664577
_cell_length_a     5.67274
_cell_length_b     9.12360
_cell_length_c     7.41541
_cell_angle_alpha  78.88086
_cell_angle_beta   67.51158
_cell_angle_gamma  71.88754
_cell_volume       335.83812
_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 0.78909 0.88683 0.53499 1.00000
  Pm2 Pm 0.21091 0.11317 0.46501 1.00000
  Pm3 Pm 0.06146 0.62461 0.25246 1.00000
  Pm4 Pm 0.93854 0.37539 0.74754 1.00000
  Pm5 Pm 0.31372 0.61710 0.75546 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.68628 0.38290 0.24454 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.56128 0.23839 0.63905 1.00000
  Ge2 Ge 0.43872 0.76161 0.36095 1.00000
  Ge3 Ge 0.69699 0.67067 0.93536 1.00000
  Ge4 Ge 0.30301 0.32933 0.06464 1.00000
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