Pm12Tl3N5
Alexandria ALEXAlex-ID: agm001827140 · Space group: Ia-3d (#230)
Basic Information
Formula
Pm12Tl3N5
Alex-ID
agm001827140
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,105.69
ų
Cell a
13.9853
Å
Cell b
13.9853
Å
Cell c
13.9853
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pm12Tl3N5
Tl
12.00 · 15.0%
N
20.00 · 25.0%
Pm
48.00 · 60.0%
Energy & Stability
Energy above hull
0.1963
eV/atom
Formation energy
-0.8226
eV/atom
Corrected total energy
-481.2798
eV
Raw total energy
-481.2798
eV
Electronic Structure
Indirect band gap
0.0211
eV
Direct band gap
0.0211
eV
DOS at Fermi level
67.9157
Total magnetisation
-0.0007
μB
Additional Information
Prototype ID
A3B5C12_1_spg230
Decomposition
Pm6N5 Pm3TlN Pm
Computed at
2022-03-11 09:57:12.876827
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: agm001827140).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm001827140
data_agm001827140
_cell_length_a 13.98531
_cell_length_b 13.98531
_cell_length_c 13.98531
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 2105.68857
_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
Tl1 Tl 0.75000 0.37500 0.12500 1.00000
Tl2 Tl 0.87500 0.75000 0.12500 1.00000
Tl3 Tl 0.37500 0.75000 0.62500 1.00000
Tl4 Tl 0.25000 0.12500 0.37500 1.00000
Tl5 Tl 0.87500 0.12500 0.25000 1.00000
Tl6 Tl 0.37500 0.62500 0.25000 1.00000
Tl7 Tl 0.62500 0.37500 0.75000 1.00000
Tl8 Tl 0.12500 0.87500 0.75000 1.00000
Tl9 Tl 0.75000 0.87500 0.62500 1.00000
Tl10 Tl 0.62500 0.25000 0.37500 1.00000
Tl11 Tl 0.12500 0.25000 0.87500 1.00000
Tl12 Tl 0.25000 0.62500 0.87500 1.00000
N1 N 0.12500 0.37500 0.25000 1.00000
N2 N 0.00000 0.50000 0.00000 1.00000
N3 N 0.00000 0.00000 0.00000 1.00000
N4 N 0.37500 0.25000 0.12500 1.00000
N5 N 0.50000 0.00000 0.50000 1.00000
N6 N 0.50000 0.50000 0.00000 1.00000
N7 N 0.12500 0.75000 0.37500 1.00000
N8 N 0.75000 0.12500 0.87500 1.00000
N9 N 0.75000 0.62500 0.37500 1.00000
N10 N 0.37500 0.12500 0.75000 1.00000
N11 N 0.62500 0.87500 0.25000 1.00000
N12 N 0.50000 0.50000 0.50000 1.00000
N13 N 0.50000 0.00000 0.00000 1.00000
N14 N 0.00000 0.00000 0.50000 1.00000
N15 N 0.25000 0.37500 0.62500 1.00000
N16 N 0.25000 0.87500 0.12500 1.00000
N17 N 0.00000 0.50000 0.50000 1.00000
N18 N 0.87500 0.25000 0.62500 1.00000
N19 N 0.62500 0.75000 0.87500 1.00000
N20 N 0.87500 0.62500 0.75000 1.00000
Pm1 Pm 0.69697 0.10937 0.01194 1.00000
Pm2 Pm 0.31497 0.51194 0.40257 1.00000
Pm3 Pm 0.98806 0.39063 0.30303 1.00000
Pm4 Pm 0.51194 0.19697 0.10937 1.00000
Pm5 Pm 0.58760 0.69697 0.68503 1.00000
Pm6 Pm 0.98806 0.59743 0.18503 1.00000
Pm7 Pm 0.31497 0.80303 0.41240 1.00000
Pm8 Pm 0.09743 0.91240 0.10937 1.00000
Pm9 Pm 0.59743 0.98806 0.68503 1.00000
Pm10 Pm 0.69697 0.58760 0.18503 1.00000
Pm11 Pm 0.80303 0.48806 0.39063 1.00000
Pm12 Pm 0.81497 0.90257 0.01194 1.00000
Pm13 Pm 0.10937 0.69697 0.51194 1.00000
Pm14 Pm 0.39063 0.40257 0.08760 1.00000
Pm15 Pm 0.08760 0.90257 0.39063 1.00000
Pm16 Pm 0.41240 0.10937 0.59743 1.00000
Pm17 Pm 0.08760 0.18503 0.19697 1.00000
Pm18 Pm 0.48806 0.68503 0.09743 1.00000
Pm19 Pm 0.81497 0.91240 0.30303 1.00000
Pm20 Pm 0.10937 0.41240 0.09743 1.00000
Pm21 Pm 0.39063 0.98806 0.80303 1.00000
Pm22 Pm 0.59743 0.60937 0.41240 1.00000
Pm23 Pm 0.90257 0.81497 0.51194 1.00000
Pm24 Pm 0.80303 0.31497 0.91240 1.00000
Pm25 Pm 0.40257 0.39063 0.58760 1.00000
Pm26 Pm 0.09743 0.18503 0.48806 1.00000
Pm27 Pm 0.19697 0.68503 0.08760 1.00000
Pm28 Pm 0.18503 0.08760 0.69697 1.00000
Pm29 Pm 0.60937 0.01194 0.19697 1.00000
Pm30 Pm 0.89063 0.58760 0.90257 1.00000
Pm31 Pm 0.51194 0.31497 0.90257 1.00000
Pm32 Pm 0.58760 0.89063 0.40257 1.00000
Pm33 Pm 0.91240 0.81497 0.80303 1.00000
Pm34 Pm 0.91240 0.09743 0.60937 1.00000
Pm35 Pm 0.89063 0.30303 0.48806 1.00000
Pm36 Pm 0.18503 0.09743 0.98806 1.00000
Pm37 Pm 0.60937 0.59743 0.91240 1.00000
Pm38 Pm 0.40257 0.01194 0.31497 1.00000
Pm39 Pm 0.30303 0.41240 0.81497 1.00000
Pm40 Pm 0.19697 0.51194 0.60937 1.00000
Pm41 Pm 0.90257 0.08760 0.89063 1.00000
Pm42 Pm 0.68503 0.19697 0.58760 1.00000
Pm43 Pm 0.48806 0.80303 0.89063 1.00000
Pm44 Pm 0.01194 0.40257 0.81497 1.00000
Pm45 Pm 0.41240 0.30303 0.31497 1.00000
Pm46 Pm 0.01194 0.60937 0.69697 1.00000
Pm47 Pm 0.68503 0.48806 0.59743 1.00000
Pm48 Pm 0.30303 0.89063 0.98806 1.00000
