Pr10Te19
Alexandria ALEXAlex-ID: agm007752233 · Space group: P4_2/n (#86)
Basic Information
Formula
Pr10Te19
Alex-ID
agm007752233
Elements
2
Sites
58
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
1,866.91
ų
Cell a
10.0695
Å
Cell b
10.0695
Å
Cell c
18.4123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr10Te19
Pr
20.00 · 34.5%
Te
38.00 · 65.5%
Energy & Stability
Energy above hull
0.0006
eV/atom
Formation energy
-1.3203
eV/atom
Corrected total energy
-291.6405
eV
Raw total energy
-291.6405
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.1602
eV
DOS at Fermi level
6.8055
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A10B19_0_spg86
Decomposition
Pr2Te5 Pr8Te15
Computed at
2024-11-03 05:17:29.054715
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: agm007752233).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007752233
data_agm007752233
_cell_length_a 10.06950
_cell_length_b 10.06950
_cell_length_c 18.41229
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1866.90988
_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 0.50000 0.00000 0.13208 1.00000
Pr2 Pr 0.50000 0.00000 0.63208 1.00000
Pr3 Pr 0.00000 0.50000 0.36792 1.00000
Pr4 Pr 0.00000 0.50000 0.86792 1.00000
Pr5 Pr 0.89791 0.80126 0.64042 1.00000
Pr6 Pr 0.69874 0.39791 0.14042 1.00000
Pr7 Pr 0.30126 0.60209 0.14042 1.00000
Pr8 Pr 0.10209 0.19874 0.64042 1.00000
Pr9 Pr 0.60209 0.69874 0.85958 1.00000
Pr10 Pr 0.80126 0.10209 0.35958 1.00000
Pr11 Pr 0.19874 0.89791 0.35958 1.00000
Pr12 Pr 0.39791 0.30126 0.85958 1.00000
Pr13 Pr 0.70574 0.40085 0.63177 1.00000
Pr14 Pr 0.09915 0.20574 0.13177 1.00000
Pr15 Pr 0.90085 0.79426 0.13177 1.00000
Pr16 Pr 0.29426 0.59915 0.63177 1.00000
Pr17 Pr 0.79426 0.09915 0.86823 1.00000
Pr18 Pr 0.40085 0.29426 0.36823 1.00000
Pr19 Pr 0.59915 0.70574 0.36823 1.00000
Pr20 Pr 0.20574 0.90085 0.86823 1.00000
Te1 Te 0.50000 0.00000 0.81300 1.00000
Te2 Te 0.50000 0.00000 0.31300 1.00000
Te3 Te 0.00000 0.50000 0.68700 1.00000
Te4 Te 0.00000 0.50000 0.18700 1.00000
Te5 Te 0.90018 0.80189 0.31359 1.00000
Te6 Te 0.69811 0.40018 0.81359 1.00000
Te7 Te 0.30189 0.59982 0.81359 1.00000
Te8 Te 0.09982 0.19811 0.31359 1.00000
Te9 Te 0.59982 0.69811 0.18641 1.00000
Te10 Te 0.80189 0.09982 0.68641 1.00000
Te11 Te 0.19811 0.90018 0.68641 1.00000
Te12 Te 0.40018 0.30189 0.18641 1.00000
Te13 Te 0.29971 0.59784 0.31830 1.00000
Te14 Te 0.90216 0.79971 0.81830 1.00000
Te15 Te 0.09784 0.20029 0.81830 1.00000
Te16 Te 0.70029 0.40216 0.31830 1.00000
Te17 Te 0.20029 0.90216 0.18170 1.00000
Te18 Te 0.59784 0.70029 0.68170 1.00000
Te19 Te 0.40216 0.29971 0.68170 1.00000
Te20 Te 0.79971 0.09784 0.18170 1.00000
Te21 Te 0.30828 0.11649 0.99943 1.00000
Te22 Te 0.38351 0.80828 0.49943 1.00000
Te23 Te 0.61649 0.19172 0.49943 1.00000
Te24 Te 0.69172 0.88351 0.99943 1.00000
Te25 Te 0.19172 0.38351 0.50057 1.00000
Te26 Te 0.11649 0.69172 0.00057 1.00000
Te27 Te 0.88351 0.30828 0.00057 1.00000
Te28 Te 0.80828 0.61649 0.50057 1.00000
Te29 Te 0.58623 0.22184 0.99949 1.00000
Te30 Te 0.27816 0.08623 0.49949 1.00000
Te31 Te 0.72184 0.91377 0.49949 1.00000
Te32 Te 0.41377 0.77816 0.99949 1.00000
Te33 Te 0.91377 0.27816 0.50051 1.00000
Te34 Te 0.22184 0.41377 0.00051 1.00000
Te35 Te 0.77816 0.58623 0.00051 1.00000
Te36 Te 0.08623 0.72184 0.50051 1.00000
Te37 Te 0.50000 0.50000 0.50000 1.00000
Te38 Te 0.00000 0.00000 0.00000 1.00000
