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K2SrU(PO4)3

Alexandria ALEX

Alex-ID: agm011209489 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
K2SrU(PO4)3
Alex-ID
agm011209489
Elements
5
Sites
76
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,255.22
ų
Cell a
10.7872
Å
Cell b
10.7872
Å
Cell c
10.7872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SrU(PO4)3
K
8.00 · 10.5%
Sr
4.00 · 5.3%
U
4.00 · 5.3%
P
12.00 · 15.8%
O
48.00 · 63.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0598
eV/atom
Corrected total energy
-596.1862
eV
Raw total energy
-562.4763
eV

Electronic Structure

Indirect band gap
0.7531
eV
Direct band gap
0.7531
eV
DOS at Fermi level
-1.3387
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D3E12_0_spg198

Decomposition

K2SrU(PO4)3

Computed at

2024-07-23 23:43:11.173684

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: agm011209489).

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 agm011209489
data_agm011209489
_cell_length_a     10.78716
_cell_length_b     10.78716
_cell_length_c     10.78716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1255.22473
_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 0.07595 0.07595 0.07595 1.00000
  K2 K 0.92405 0.57595 0.42405 1.00000
  K3 K 0.42405 0.92405 0.57595 1.00000
  K4 K 0.22622 0.72622 0.77378 1.00000
  K5 K 0.77378 0.22622 0.72622 1.00000
  K6 K 0.57595 0.42405 0.92405 1.00000
  K7 K 0.72622 0.77378 0.22622 1.00000
  K8 K 0.27378 0.27378 0.27378 1.00000
  Sr1 Sr 0.92660 0.42660 0.07340 1.00000
  Sr2 Sr 0.07340 0.92660 0.42660 1.00000
  Sr3 Sr 0.42660 0.07340 0.92660 1.00000
  Sr4 Sr 0.57340 0.57340 0.57340 1.00000
  U1 U 0.84797 0.84797 0.84797 1.00000
  U2 U 0.15203 0.34797 0.65203 1.00000
  U3 U 0.34797 0.65203 0.15203 1.00000
  U4 U 0.65203 0.15203 0.34797 1.00000
  P1 P 0.53213 0.74479 0.87618 1.00000
  P2 P 0.74479 0.87618 0.53213 1.00000
  P3 P 0.37618 0.96787 0.25521 1.00000
  P4 P 0.96787 0.25521 0.37618 1.00000
  P5 P 0.24479 0.62382 0.46787 1.00000
  P6 P 0.12382 0.03213 0.75521 1.00000
  P7 P 0.46787 0.24479 0.62382 1.00000
  P8 P 0.75521 0.12382 0.03213 1.00000
  P9 P 0.25521 0.37618 0.96787 1.00000
  P10 P 0.03213 0.75521 0.12382 1.00000
  P11 P 0.87618 0.53213 0.74479 1.00000
  P12 P 0.62382 0.46787 0.24479 1.00000
  O1 O 0.13498 0.33185 0.02636 1.00000
  O2 O 0.83185 0.47364 0.86502 1.00000
  O3 O 0.86429 0.21114 0.01654 1.00000
  O4 O 0.59132 0.32475 0.26260 1.00000
  O5 O 0.26260 0.59132 0.32475 1.00000
  O6 O 0.00553 0.46949 0.70933 1.00000
  O7 O 0.28886 0.98346 0.36429 1.00000
  O8 O 0.63498 0.16815 0.97364 1.00000
  O9 O 0.51654 0.63571 0.78886 1.00000
  O10 O 0.16815 0.97364 0.63498 1.00000
  O11 O 0.47364 0.86502 0.83185 1.00000
  O12 O 0.48346 0.13571 0.71114 1.00000
  O13 O 0.40868 0.82475 0.23740 1.00000
  O14 O 0.49447 0.53051 0.20933 1.00000
  O15 O 0.20933 0.49447 0.53051 1.00000
  O16 O 0.99447 0.96949 0.79067 1.00000
  O17 O 0.98346 0.36429 0.28886 1.00000
  O18 O 0.66815 0.52636 0.36502 1.00000
  O19 O 0.78886 0.51654 0.63571 1.00000
  O20 O 0.73740 0.09132 0.17525 1.00000
  O21 O 0.90868 0.67525 0.76260 1.00000
  O22 O 0.52636 0.36502 0.66815 1.00000
  O23 O 0.71114 0.48346 0.13571 1.00000
  O24 O 0.76260 0.90868 0.67525 1.00000
  O25 O 0.46949 0.70933 0.00553 1.00000
  O26 O 0.97364 0.63498 0.16815 1.00000
  O27 O 0.67525 0.76260 0.90868 1.00000
  O28 O 0.02636 0.13498 0.33185 1.00000
  O29 O 0.03051 0.29067 0.50553 1.00000
  O30 O 0.17525 0.73740 0.09132 1.00000
  O31 O 0.50553 0.03051 0.29067 1.00000
  O32 O 0.29067 0.50553 0.03051 1.00000
  O33 O 0.36502 0.66815 0.52636 1.00000
  O34 O 0.96949 0.79067 0.99447 1.00000
  O35 O 0.01654 0.86429 0.21114 1.00000
  O36 O 0.53051 0.20933 0.49447 1.00000
  O37 O 0.79067 0.99447 0.96949 1.00000
  O38 O 0.82475 0.23740 0.40868 1.00000
  O39 O 0.09132 0.17525 0.73740 1.00000
  O40 O 0.63571 0.78886 0.51654 1.00000
  O41 O 0.32475 0.26260 0.59132 1.00000
  O42 O 0.13571 0.71114 0.48346 1.00000
  O43 O 0.70933 0.00553 0.46949 1.00000
  O44 O 0.23740 0.40868 0.82475 1.00000
  O45 O 0.21114 0.01654 0.86429 1.00000
  O46 O 0.86502 0.83185 0.47364 1.00000
  O47 O 0.36429 0.28886 0.98346 1.00000
  O48 O 0.33185 0.02636 0.13498 1.00000
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