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Pm2PrTe4

Alexandria ALEX

Alex-ID: agm005885752 · Space group: C2/m (#12)

Basic Information

Formula
Pm2PrTe4
Alex-ID
agm005885752
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.13
ų
Cell a
4.4785
Å
Cell b
7.7829
Å
Cell c
8.8228
Å
α angle
116.81
°
β angle
104.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrTe4
Pm
2.00 · 28.6%
Pr
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-1.4185
eV/atom
Corrected total energy
-36.7811
eV
Raw total energy
-36.7811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Pr2Te3 Pm5Te6 Pm2Te3

Computed at

2023-10-16 09:54:56

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: agm005885752).

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 agm005885752
data_agm005885752
_cell_length_a     4.47848
_cell_length_b     7.78292
_cell_length_c     8.82277
_cell_angle_alpha  116.81141
_cell_angle_beta   104.70262
_cell_angle_gamma  90.00000
_cell_volume       263.13191
_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 0.25788 0.24684 0.51577 1.00000
  Pm2 Pm 0.74212 0.75316 0.48423 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.12422 0.79542 0.24845 1.00000
  Te2 Te 0.87578 0.20458 0.75155 1.00000
  Te3 Te 0.36779 0.71095 0.73557 1.00000
  Te4 Te 0.63221 0.28905 0.26443 1.00000
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