K2Nd3Te4(BrO4)3
Alexandria ALEXAlex-ID: agm010143587 · Space group: P2/c (#13)
Basic Information
Formula
K2Nd3Te4(BrO4)3
Alex-ID
agm010143587
Elements
5
Sites
48
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
951.22
ų
Cell a
9.2511
Å
Cell b
5.8406
Å
Cell c
17.6072
Å
α angle
90.00
°
β angle
90.97
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Nd3Te4(BrO4)3
K
4.00 · 8.3%
Nd
6.00 · 12.5%
Te
8.00 · 16.7%
Br
6.00 · 12.5%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.3262
eV/atom
Corrected total energy
-298.8424
eV
Raw total energy
-281.9874
eV
Electronic Structure
Indirect band gap
3.2065
eV
Direct band gap
3.2239
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0004
μB
Additional Information
Prototype ID
A2B3C3D4E12_0_spg13
Decomposition
K2Nd3Te4(BrO4)3
Computed at
2025-03-08 16:40:00
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: agm010143587).
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 agm010143587
data_agm010143587
_cell_length_a 9.25108
_cell_length_b 5.84064
_cell_length_c 17.60716
_cell_angle_alpha 90.00000
_cell_angle_beta 90.97282
_cell_angle_gamma 90.00000
_cell_volume 951.21762
_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
K1 K 0.65527 0.75409 0.91533 1.00000
K2 K 0.34473 0.75409 0.58467 1.00000
K3 K 0.34473 0.24591 0.08467 1.00000
K4 K 0.65527 0.24591 0.41533 1.00000
Nd1 Nd 0.00000 0.75974 0.75000 1.00000
Nd2 Nd 0.00000 0.24026 0.25000 1.00000
Nd3 Nd 0.99711 0.74399 0.08607 1.00000
Nd4 Nd 0.00289 0.74399 0.41393 1.00000
Nd5 Nd 0.00289 0.25601 0.91393 1.00000
Nd6 Nd 0.99711 0.25601 0.58607 1.00000
Te1 Te 0.74258 0.79401 0.26722 1.00000
Te2 Te 0.25742 0.79401 0.23278 1.00000
Te3 Te 0.25742 0.20599 0.73278 1.00000
Te4 Te 0.74258 0.20599 0.76722 1.00000
Te5 Te 0.75076 0.71068 0.56243 1.00000
Te6 Te 0.24924 0.71068 0.93757 1.00000
Te7 Te 0.24924 0.28932 0.43757 1.00000
Te8 Te 0.75076 0.28932 0.06243 1.00000
Br1 Br 0.50000 0.77590 0.75000 1.00000
Br2 Br 0.50000 0.22410 0.25000 1.00000
Br3 Br 0.50539 0.74230 0.08523 1.00000
Br4 Br 0.49461 0.74230 0.41477 1.00000
Br5 Br 0.49461 0.25770 0.91477 1.00000
Br6 Br 0.50539 0.25770 0.58523 1.00000
O1 O 0.85927 0.55004 0.30767 1.00000
O2 O 0.14073 0.55004 0.19233 1.00000
O3 O 0.14073 0.44996 0.69233 1.00000
O4 O 0.85927 0.44996 0.80767 1.00000
O5 O 0.85844 0.91116 0.18705 1.00000
O6 O 0.14156 0.91116 0.31295 1.00000
O7 O 0.14156 0.08884 0.81295 1.00000
O8 O 0.85844 0.08884 0.68705 1.00000
O9 O 0.83702 1.00000 0.83699 1.00000
O10 O 0.16298 1.00000 0.66301 1.00000
O11 O 0.16298 0.00000 0.16301 1.00000
O12 O 0.83702 0.00000 0.33699 1.00000
O13 O 0.86509 0.95074 0.52171 1.00000
O14 O 0.13491 0.95074 0.97829 1.00000
O15 O 0.13491 0.04926 0.47829 1.00000
O16 O 0.86509 0.04926 0.02171 1.00000
O17 O 0.87655 0.59856 0.64084 1.00000
O18 O 0.12345 0.59856 0.85916 1.00000
O19 O 0.12345 0.40144 0.35916 1.00000
O20 O 0.87655 0.40144 0.14084 1.00000
O21 O 0.83931 0.50097 0.99452 1.00000
O22 O 0.16069 0.50097 0.50548 1.00000
O23 O 0.16069 0.49903 0.00548 1.00000
O24 O 0.83931 0.49903 0.49452 1.00000
