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PrTmGe2O7

Alexandria ALEX

Alex-ID: agm021682308 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
PrTmGe2O7
Alex-ID
agm021682308
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
162.40
ų
Cell a
5.8672
Å
Cell b
5.8672
Å
Cell c
4.9649
Å
α angle
83.13
°
β angle
96.87
°
γ angle
75.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTmGe2O7
Pr
1.00 · 9.1%
Tm
1.00 · 9.1%
Ge
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-3.0313
eV/atom
Corrected total energy
-86.5420
eV
Raw total energy
-81.6260
eV

Electronic Structure

Indirect band gap
3.7240
eV
Direct band gap
3.7240
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_0_spg5

Decomposition

Tm2Ge2O7 Pr2Ge2O7

Computed at

2024-12-11 18:03:54

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: agm021682308).

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 agm021682308
data_agm021682308
_cell_length_a     5.86722
_cell_length_b     5.86722
_cell_length_c     4.96487
_cell_angle_alpha  83.13462
_cell_angle_beta   96.86538
_cell_angle_gamma  75.64755
_cell_volume       162.40120
_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 0.71380 0.71380 0.50000 1.00000
  Tm1 Tm 0.31861 0.31861 0.50000 1.00000
  Ge1 Ge 0.22563 0.78105 0.91562 1.00000
  Ge2 Ge 0.78105 0.22563 0.08438 1.00000
  O1 O 0.37712 0.95084 0.72259 1.00000
  O2 O 0.95084 0.37712 0.27741 1.00000
  O3 O 0.11421 0.59253 0.71236 1.00000
  O4 O 0.59253 0.11421 0.28764 1.00000
  O5 O 0.94657 0.94657 0.00000 1.00000
  O6 O 0.62105 0.39733 0.77327 1.00000
  O7 O 0.39733 0.62105 0.22673 1.00000
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