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PmScGe2

Alexandria ALEX

Alex-ID: agm005759501 · Space group: Pnma (#62)

Basic Information

Formula
PmScGe2
Alex-ID
agm005759501
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
360.25
ų
Cell a
3.9496
Å
Cell b
8.1907
Å
Cell c
11.1359
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmScGe2
Pm
4.00 · 25.0%
Sc
4.00 · 25.0%
Ge
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-0.7478
eV/atom
Corrected total energy
-93.2321
eV
Raw total energy
-93.2321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
10.2029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_469_spg62

Decomposition

ScGe Pm2Sc3Ge4 Pm3Ge5

Computed at

2023-07-13 11:19:10.976818

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: agm005759501).

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 agm005759501
data_agm005759501
_cell_length_a     3.94958
_cell_length_b     8.19071
_cell_length_c     11.13590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.24515
_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 0.75000 0.86687 0.13758 1.00000
  Pm2 Pm 0.25000 0.13313 0.86242 1.00000
  Pm3 Pm 0.75000 0.36687 0.36242 1.00000
  Pm4 Pm 0.25000 0.63313 0.63758 1.00000
  Sc1 Sc 0.25000 0.48800 0.10759 1.00000
  Sc2 Sc 0.25000 0.98800 0.39241 1.00000
  Sc3 Sc 0.75000 0.51200 0.89241 1.00000
  Sc4 Sc 0.75000 0.01200 0.60759 1.00000
  Ge1 Ge 0.75000 0.84204 0.81130 1.00000
  Ge2 Ge 0.25000 0.15796 0.18870 1.00000
  Ge3 Ge 0.75000 0.34204 0.68870 1.00000
  Ge4 Ge 0.25000 0.65796 0.31130 1.00000
  Ge5 Ge 0.75000 0.75683 0.44717 1.00000
  Ge6 Ge 0.25000 0.74317 0.94717 1.00000
  Ge7 Ge 0.75000 0.25683 0.05283 1.00000
  Ge8 Ge 0.25000 0.24317 0.55283 1.00000
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