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Pr2Er4Ge3O2

Alexandria ALEX

Alex-ID: agm004489062 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Er4Ge3O2
Alex-ID
agm004489062
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
248.55
ų
Cell a
4.5392
Å
Cell b
4.5392
Å
Cell c
12.4825
Å
α angle
100.48
°
β angle
100.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Er4Ge3O2
Pr
2.00 · 18.2%
Er
4.00 · 36.4%
Ge
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-1.7248
eV/atom
Corrected total energy
-70.5606
eV
Raw total energy
-69.1560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
6.7388
Total magnetisation
0.9174
μB

Additional Information

Prototype ID

A2B2C3D4_42_spg139

Decomposition

Pr4Ge3 Er5Ge3 Er2O3 Pr

Computed at

2022-06-18 05:15:33.552237

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: agm004489062).

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 agm004489062
data_agm004489062
_cell_length_a     4.53923
_cell_length_b     4.53923
_cell_length_c     12.48252
_cell_angle_alpha  100.47600
_cell_angle_beta   100.47600
_cell_angle_gamma  90.00000
_cell_volume       248.54937
_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 0.30186 0.30186 0.60372 1.00000
  Pr2 Pr 0.69814 0.69814 0.39628 1.00000
  Er1 Er 0.42085 0.92085 0.84170 1.00000
  Er2 Er 0.92085 0.42085 0.84170 1.00000
  Er3 Er 0.07915 0.57915 0.15830 1.00000
  Er4 Er 0.57915 0.07915 0.15830 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.16941 0.16941 0.33882 1.00000
  Ge3 Ge 0.83059 0.83059 0.66118 1.00000
  O1 O 0.41125 0.41125 0.82251 1.00000
  O2 O 0.58875 0.58875 0.17749 1.00000
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