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Pr2Tm(TeO)2

Alexandria ALEX

Alex-ID: agm004540481 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Tm(TeO)2
Alex-ID
agm004540481
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.41
ų
Cell a
4.3613
Å
Cell b
4.3613
Å
Cell c
8.9796
Å
α angle
104.05
°
β angle
104.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm(TeO)2
Pr
2.00 · 28.6%
Tm
1.00 · 14.3%
Te
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2690
eV/atom
Formation energy
-2.4399
eV/atom
Corrected total energy
-47.3182
eV
Raw total energy
-45.9137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Pr5Te6 PrTe Pr2TeO2 Tm2O3

Computed at

2022-06-23 12:17:43.431411

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: agm004540481).

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 agm004540481
data_agm004540481
_cell_length_a     4.36128
_cell_length_b     4.36128
_cell_length_c     8.97960
_cell_angle_alpha  104.05443
_cell_angle_beta   104.05443
_cell_angle_gamma  90.00000
_cell_volume       160.40998
_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 0.39173 0.39173 0.78346 1.00000
  Pr2 Pr 0.60827 0.60827 0.21654 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.18110 0.18110 0.36219 1.00000
  Te2 Te 0.81890 0.81890 0.63781 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
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