K3Tb(PO4)2
Alexandria ALEXAlex-ID: agm011668628 · Space group: P2_1 (#4)
Basic Information
Formula
K3Tb(PO4)2
Alex-ID
agm011668628
Elements
4
Sites
56
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
971.15
ų
Cell a
9.9294
Å
Cell b
10.0059
Å
Cell c
10.2382
Å
α angle
72.69
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Tb(PO4)2
K
12.00 · 21.4%
Tb
4.00 · 7.1%
P
8.00 · 14.3%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0150
eV/atom
Formation energy
-2.9748
eV/atom
Corrected total energy
-400.2856
eV
Raw total energy
-377.8123
eV
Electronic Structure
Indirect band gap
4.4661
eV
Direct band gap
4.4954
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0018
μB
Additional Information
Prototype ID
AB2C3D8_85_spg4
Decomposition
K3Tb(PO4)2
Computed at
2024-11-08 22:44:35.070521
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: agm011668628).
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 agm011668628
data_agm011668628
_cell_length_a 9.92944
_cell_length_b 10.00594
_cell_length_c 10.23822
_cell_angle_alpha 72.69451
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 971.15464
_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 0.89975 0.94830 0.82451 1.00000
K2 K 0.39975 0.05170 0.17549 1.00000
K3 K 0.30657 0.77495 0.95996 1.00000
K4 K 0.80657 0.22505 0.04004 1.00000
K5 K 0.28679 0.69638 0.43802 1.00000
K6 K 0.78679 0.30362 0.56198 1.00000
K7 K 0.51311 0.45983 0.17128 1.00000
K8 K 0.01311 0.54017 0.82872 1.00000
K9 K 0.91040 0.78353 0.50969 1.00000
K10 K 0.41040 0.21647 0.49031 1.00000
K11 K 0.01507 0.57461 0.24703 1.00000
K12 K 0.51507 0.42539 0.75297 1.00000
Tb1 Tb 0.55063 0.82930 0.65859 1.00000
Tb2 Tb 0.05063 0.17070 0.34141 1.00000
Tb3 Tb 0.71201 0.81195 0.17040 1.00000
Tb4 Tb 0.21201 0.18805 0.82960 1.00000
P1 P 0.60244 0.60872 0.41892 1.00000
P2 P 0.10244 0.39128 0.58108 1.00000
P3 P 0.06274 0.92847 0.12861 1.00000
P4 P 0.56274 0.07153 0.87139 1.00000
P5 P 0.69018 0.63400 0.89633 1.00000
P6 P 0.19018 0.36600 0.10367 1.00000
P7 P 0.69296 0.08339 0.35764 1.00000
P8 P 0.19296 0.91661 0.64236 1.00000
O1 O 0.56769 0.67264 0.53704 1.00000
O2 O 0.06769 0.32736 0.46296 1.00000
O3 O 0.52407 0.69399 0.28606 1.00000
O4 O 0.02407 0.30601 0.71394 1.00000
O5 O 0.56536 0.45290 0.46163 1.00000
O6 O 0.06536 0.54710 0.53837 1.00000
O7 O 0.53452 0.64475 0.86409 1.00000
O8 O 0.03452 0.35525 0.13591 1.00000
O9 O 0.74151 0.48577 0.91190 1.00000
O10 O 0.24151 0.51423 0.08810 1.00000
O11 O 0.75640 0.74448 0.76944 1.00000
O12 O 0.25640 0.25552 0.23056 1.00000
O13 O 0.71552 0.67506 0.02974 1.00000
O14 O 0.21552 0.32494 0.97026 1.00000
O15 O 0.17695 0.82701 0.19317 1.00000
O16 O 0.67695 0.17299 0.80683 1.00000
O17 O 0.93141 0.84596 0.11515 1.00000
O18 O 0.43141 0.15404 0.88485 1.00000
O19 O 0.10277 0.01641 0.97979 1.00000
O20 O 0.60277 0.98359 0.02021 1.00000
O21 O 0.02870 0.03049 0.21096 1.00000
O22 O 0.52870 0.96951 0.78904 1.00000
O23 O 0.82967 0.15213 0.38000 1.00000
O24 O 0.32967 0.84787 0.62000 1.00000
O25 O 0.72321 0.96285 0.29480 1.00000
O26 O 0.22321 0.03715 0.70520 1.00000
O27 O 0.62847 0.01894 0.50207 1.00000
O28 O 0.12847 0.98106 0.49793 1.00000
O29 O 0.59859 0.19275 0.26540 1.00000
O30 O 0.09859 0.80725 0.73460 1.00000
O31 O 0.75503 0.63432 0.37745 1.00000
O32 O 0.25503 0.36568 0.62255 1.00000
