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Pr2Sm4Ge3H2

Alexandria ALEX

Alex-ID: agm004489145 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Sm4Ge3H2
Alex-ID
agm004489145
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
264.25
ų
Cell a
4.6641
Å
Cell b
4.6641
Å
Cell c
12.5869
Å
α angle
100.68
°
β angle
100.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm4Ge3H2
Pr
2.00 · 18.2%
Sm
4.00 · 36.4%
Ge
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-0.6088
eV/atom
Corrected total energy
-55.4907
eV
Raw total energy
-55.4906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
10.3115
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Sm5Ge3 SmH2 Pr4Ge3 Pr

Computed at

2022-06-17 21:24:43.413757

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: agm004489145).

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 agm004489145
data_agm004489145
_cell_length_a     4.66407
_cell_length_b     4.66407
_cell_length_c     12.58694
_cell_angle_alpha  100.67712
_cell_angle_beta   100.67712
_cell_angle_gamma  90.00000
_cell_volume       264.24503
_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
  Pr1 Pr 0.29800 0.29800 0.59599 1.00000
  Pr2 Pr 0.70200 0.70200 0.40401 1.00000
  Sm1 Sm 0.42017 0.92017 0.84034 1.00000
  Sm2 Sm 0.92017 0.42017 0.84034 1.00000
  Sm3 Sm 0.07983 0.57983 0.15966 1.00000
  Sm4 Sm 0.57983 0.07983 0.15966 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.17035 0.17035 0.34069 1.00000
  Ge3 Ge 0.82965 0.82965 0.65931 1.00000
  H1 H 0.40099 0.40099 0.80197 1.00000
  H2 H 0.59901 0.59901 0.19803 1.00000
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