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Cs3Pr7Te12

Alexandria ALEX

Alex-ID: agm008201636 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Cs3Pr7Te12
Alex-ID
agm008201636
Elements
3
Sites
44
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
1,894.87
ų
Cell a
4.6197
Å
Cell b
14.0923
Å
Cell c
29.1060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Pr7Te12
Cs
6.00 · 13.6%
Pr
14.00 · 31.8%
Te
24.00 · 54.5%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-1.4357
eV/atom
Corrected total energy
-210.6839
eV
Raw total energy
-210.6839
eV

Electronic Structure

Indirect band gap
0.8809
eV
Direct band gap
0.8809
eV
DOS at Fermi level
-0.0851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7C12_6_spg31

Decomposition

CsPrTe2 Pr2Te3

Computed at

2025-02-06 19:12:08

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: agm008201636).

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 agm008201636
data_agm008201636
_cell_length_a     4.61968
_cell_length_b     14.09235
_cell_length_c     29.10603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1894.86565
_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
  Cs1 Cs 0.00000 0.53589 0.12831 1.00000
  Cs2 Cs 0.00000 0.95814 0.86400 1.00000
  Cs3 Cs 0.50000 0.04186 0.36400 1.00000
  Cs4 Cs 0.50000 0.46411 0.62831 1.00000
  Cs5 Cs 0.00000 0.80476 0.47385 1.00000
  Cs6 Cs 0.50000 0.19524 0.97385 1.00000
  Pr1 Pr 0.00000 0.46548 0.41768 1.00000
  Pr2 Pr 0.00000 0.02941 0.58467 1.00000
  Pr3 Pr 0.50000 0.97059 0.08467 1.00000
  Pr4 Pr 0.50000 0.53452 0.91768 1.00000
  Pr5 Pr 0.50000 0.24361 0.49913 1.00000
  Pr6 Pr 0.00000 0.75639 0.99913 1.00000
  Pr7 Pr 0.00000 0.32777 0.81879 1.00000
  Pr8 Pr 0.00000 0.17568 0.18098 1.00000
  Pr9 Pr 0.50000 0.82432 0.68098 1.00000
  Pr10 Pr 0.50000 0.67223 0.31879 1.00000
  Pr11 Pr 0.00000 0.65489 0.78696 1.00000
  Pr12 Pr 0.00000 0.84322 0.21280 1.00000
  Pr13 Pr 0.50000 0.15678 0.71280 1.00000
  Pr14 Pr 0.50000 0.34511 0.28696 1.00000
  Te1 Te 0.00000 0.39585 0.52009 1.00000
  Te2 Te 0.00000 0.08691 0.47902 1.00000
  Te3 Te 0.50000 0.91309 0.97902 1.00000
  Te4 Te 0.50000 0.60415 0.02009 1.00000
  Te5 Te 0.00000 0.30884 0.71056 1.00000
  Te6 Te 0.00000 0.19337 0.28906 1.00000
  Te7 Te 0.50000 0.80663 0.78906 1.00000
  Te8 Te 0.50000 0.69116 0.21056 1.00000
  Te9 Te 0.00000 0.67114 0.67758 1.00000
  Te10 Te 0.00000 0.82728 0.32399 1.00000
  Te11 Te 0.50000 0.17272 0.82399 1.00000
  Te12 Te 0.50000 0.32886 0.17758 1.00000
  Te13 Te 0.00000 0.37944 0.92497 1.00000
  Te14 Te 0.00000 0.12626 0.07510 1.00000
  Te15 Te 0.50000 0.87374 0.57510 1.00000
  Te16 Te 0.50000 0.62056 0.42497 1.00000
  Te17 Te 0.00000 0.50713 0.30414 1.00000
  Te18 Te 0.00000 0.99232 0.69730 1.00000
  Te19 Te 0.50000 0.00768 0.19730 1.00000
  Te20 Te 0.50000 0.49287 0.80414 1.00000
  Te21 Te 0.00000 0.68639 0.89570 1.00000
  Te22 Te 0.00000 0.81695 0.10417 1.00000
  Te23 Te 0.50000 0.18305 0.60417 1.00000
  Te24 Te 0.50000 0.31361 0.39570 1.00000
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