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Pm3(SmGe)4

Alexandria ALEX

Alex-ID: agm003377147 · Space group: Immm (#71)

Basic Information

Formula
Pm3(SmGe)4
Alex-ID
agm003377147
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
299.85
ų
Cell a
3.9780
Å
Cell b
8.7472
Å
Cell c
9.8664
Å
α angle
116.31
°
β angle
101.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(SmGe)4
Pm
3.00 · 27.3%
Sm
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-0.6154
eV/atom
Corrected total energy
-58.3853
eV
Raw total energy
-58.3853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6929
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

Pm5Sm5Ge6 Sm5Ge3 Pm

Computed at

2022-02-09 03:05:03.600938

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: agm003377147).

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 agm003377147
data_agm003377147
_cell_length_a     3.97796
_cell_length_b     8.74715
_cell_length_c     9.86638
_cell_angle_alpha  116.31339
_cell_angle_beta   101.63004
_cell_angle_gamma  90.00000
_cell_volume       299.85296
_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 0.09623 0.09623 0.19247 1.00000
  Pm2 Pm 0.90377 0.90377 0.80753 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.32890 0.15037 0.65781 1.00000
  Sm2 Sm 0.67110 0.49255 0.34219 1.00000
  Sm3 Sm 0.67110 0.84963 0.34219 1.00000
  Sm4 Sm 0.32890 0.50745 0.65781 1.00000
  Ge1 Ge 0.27181 0.77181 0.54362 1.00000
  Ge2 Ge 0.72819 0.22819 0.45638 1.00000
  Ge3 Ge 0.50000 0.77508 0.00000 1.00000
  Ge4 Ge 0.50000 0.22492 1.00000 1.00000
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