PuTlP2Se7
Alexandria ALEXAlex-ID: agm021812901 · Space group: P2_1/c (#14)
Basic Information
Formula
PuTlP2Se7
Alex-ID
agm021812901
Elements
4
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,279.87
ų
Cell a
9.5366
Å
Cell b
13.0771
Å
Cell c
10.2627
Å
α angle
90.00
°
β angle
89.87
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PuTlP2Se7
Pu
4.00 · 9.1%
Tl
4.00 · 9.1%
P
8.00 · 18.2%
Se
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0058
eV/atom
Formation energy
-0.4601
eV/atom
Corrected total energy
-228.0548
eV
Raw total energy
-228.0548
eV
Electronic Structure
Indirect band gap
0.0511
eV
Direct band gap
0.0652
eV
DOS at Fermi level
40.3080
Total magnetisation
20.0000
μB
Additional Information
Prototype ID
ABC2D7_88_spg14
Decomposition
PuSe2 Tl2PSe3 Se PSe
Computed at
2025-03-07 08:17:34
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: agm021812901).
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 agm021812901
data_agm021812901
_cell_length_a 9.53658
_cell_length_b 13.07714
_cell_length_c 10.26269
_cell_angle_alpha 90.00000
_cell_angle_beta 89.86717
_cell_angle_gamma 90.00000
_cell_volume 1279.86825
_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
Pu1 Pu 0.39588 0.36346 0.36189 1.00000
Pu2 Pu 0.10412 0.86346 0.63811 1.00000
Pu3 Pu 0.60412 0.63654 0.63811 1.00000
Pu4 Pu 0.89588 0.13654 0.36189 1.00000
Tl1 Tl 0.12539 0.18851 0.91110 1.00000
Tl2 Tl 0.37461 0.68851 0.08890 1.00000
Tl3 Tl 0.87461 0.81149 0.08890 1.00000
Tl4 Tl 0.62539 0.31149 0.91110 1.00000
P1 P 0.20073 0.95716 0.31243 1.00000
P2 P 0.29927 0.45716 0.68757 1.00000
P3 P 0.79927 0.04284 0.68757 1.00000
P4 P 0.70073 0.54284 0.31243 1.00000
P5 P 0.02437 0.39499 0.22632 1.00000
P6 P 0.47563 0.89499 0.77368 1.00000
P7 P 0.97563 0.60501 0.77368 1.00000
P8 P 0.52437 0.10501 0.22632 1.00000
Se1 Se 0.14414 0.79675 0.35554 1.00000
Se2 Se 0.35586 0.29675 0.64446 1.00000
Se3 Se 0.85586 0.20325 0.64446 1.00000
Se4 Se 0.64414 0.70325 0.35554 1.00000
Se5 Se 0.06186 0.02049 0.15968 1.00000
Se6 Se 0.43814 0.52049 0.84032 1.00000
Se7 Se 0.93814 0.97951 0.84032 1.00000
Se8 Se 0.56186 0.47951 0.15968 1.00000
Se9 Se 0.43112 0.94233 0.24630 1.00000
Se10 Se 0.06888 0.44233 0.75370 1.00000
Se11 Se 0.56888 0.05767 0.75370 1.00000
Se12 Se 0.93112 0.55767 0.24630 1.00000
Se13 Se 0.38442 0.21889 0.13256 1.00000
Se14 Se 0.11558 0.71889 0.86744 1.00000
Se15 Se 0.61558 0.78111 0.86744 1.00000
Se16 Se 0.88442 0.28111 0.13256 1.00000
Se17 Se 0.08176 0.32467 0.41500 1.00000
Se18 Se 0.41824 0.82467 0.58500 1.00000
Se19 Se 0.91824 0.67533 0.58500 1.00000
Se20 Se 0.58176 0.17533 0.41500 1.00000
Se21 Se 0.22230 0.44376 0.13294 1.00000
Se22 Se 0.27770 0.94376 0.86706 1.00000
Se23 Se 0.77770 0.55624 0.86706 1.00000
Se24 Se 0.72230 0.05624 0.13294 1.00000
Se25 Se 0.17746 0.05799 0.48478 1.00000
Se26 Se 0.32254 0.55799 0.51522 1.00000
Se27 Se 0.82254 0.94201 0.51522 1.00000
Se28 Se 0.67746 0.44201 0.48478 1.00000
