Navigation

HEAS Data Platform · Materials Science Database

KTmZr(PO4)3

Alexandria ALEX

Alex-ID: agm010942486 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
KTmZr(PO4)3
Alex-ID
agm010942486
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
571.07
ų
Cell a
9.6766
Å
Cell b
9.6766
Å
Cell c
9.6766
Å
α angle
55.32
°
β angle
55.32
°
γ angle
55.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTmZr(PO4)3
K
2.00 · 5.6%
Tm
2.00 · 5.6%
Zr
2.00 · 5.6%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-3.1111
eV/atom
Corrected total energy
-291.6993
eV
Raw total energy
-274.8443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.0152
Total magnetisation
2.1281
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

KTmP2O7 ZrP2O7 KZr2(PO4)3 KO12 TmPO4

Computed at

2024-10-31 00:52:59.113447

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: agm010942486).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010942486
data_agm010942486
_cell_length_a     9.67658
_cell_length_b     9.67658
_cell_length_c     9.67658
_cell_angle_alpha  55.32318
_cell_angle_beta   55.32318
_cell_angle_gamma  55.32318
_cell_volume       571.06953
_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 0.50102 0.50102 0.50102 1.00000
  K2 K 0.00102 0.00102 0.00102 1.00000
  Tm1 Tm 0.64847 0.64847 0.64847 1.00000
  Tm2 Tm 0.14847 0.14847 0.14847 1.00000
  Zr1 Zr 0.34969 0.34969 0.34969 1.00000
  Zr2 Zr 0.84969 0.84969 0.84969 1.00000
  P1 P 0.24203 0.96538 0.54261 1.00000
  P2 P 0.54261 0.24203 0.96538 1.00000
  P3 P 0.96538 0.54261 0.24203 1.00000
  P4 P 0.46538 0.74203 0.04261 1.00000
  P5 P 0.04261 0.46538 0.74203 1.00000
  P6 P 0.74203 0.04261 0.46538 1.00000
  O1 O 0.56434 0.20546 0.44567 1.00000
  O2 O 0.44567 0.56434 0.20546 1.00000
  O3 O 0.20546 0.44567 0.56434 1.00000
  O4 O 0.70546 0.06434 0.94567 1.00000
  O5 O 0.94567 0.70546 0.06434 1.00000
  O6 O 0.06434 0.94567 0.70546 1.00000
  O7 O 0.40180 0.79330 0.58696 1.00000
  O8 O 0.58696 0.40180 0.79330 1.00000
  O9 O 0.79330 0.58696 0.40180 1.00000
  O10 O 0.29330 0.90180 0.08696 1.00000
  O11 O 0.08696 0.29330 0.90180 1.00000
  O12 O 0.90180 0.08696 0.29330 1.00000
  O13 O 0.26097 0.13191 0.51053 1.00000
  O14 O 0.51053 0.26097 0.13191 1.00000
  O15 O 0.13191 0.51053 0.26097 1.00000
  O16 O 0.63191 0.76097 0.01053 1.00000
  O17 O 0.01053 0.63191 0.76097 1.00000
  O18 O 0.76097 0.01053 0.63191 1.00000
  O19 O 0.73527 0.87650 0.48817 1.00000
  O20 O 0.48817 0.73527 0.87650 1.00000
  O21 O 0.87650 0.48817 0.73527 1.00000
  O22 O 0.37650 0.23527 0.98817 1.00000
  O23 O 0.98817 0.37650 0.23527 1.00000
  O24 O 0.23527 0.98817 0.37650 1.00000
Get direct link