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Ba3CaU2(PO6)2

Alexandria ALEX

Alex-ID: agm010792773 · Space group: P1 (#1)

Basic Information

Formula
Ba3CaU2(PO6)2
Alex-ID
agm010792773
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
351.37
ų
Cell a
4.1879
Å
Cell b
6.1435
Å
Cell c
14.1210
Å
α angle
103.87
°
β angle
94.41
°
γ angle
91.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CaU2(PO6)2
Ba
3.00 · 15.0%
Ca
1.00 · 5.0%
U
2.00 · 10.0%
P
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2818
eV/atom
Formation energy
-3.1078
eV/atom
Corrected total energy
-162.8217
eV
Raw total energy
-154.3942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
8.0401
Total magnetisation
5.9347
μB

Additional Information

Prototype ID

AB2C2D3E12_43_spg1

Decomposition

Ba2U2O7 CaU7O16 BaP3 Ca5U5O18 Ba3(PO4)2

Computed at

2024-06-24 11:31:22.576470

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: agm010792773).

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 agm010792773
data_agm010792773
_cell_length_a     4.18793
_cell_length_b     6.14350
_cell_length_c     14.12100
_cell_angle_alpha  103.86605
_cell_angle_beta   94.40841
_cell_angle_gamma  91.28381
_cell_volume       351.36898
_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
  Ba1 Ba 0.19120 0.82072 0.81267 1.00000
  Ba2 Ba 0.52060 0.61877 0.50953 1.00000
  Ba3 Ba 0.90958 0.40111 0.99825 1.00000
  Ca1 Ca 0.45375 0.72058 0.22704 1.00000
  U1 U 0.64274 0.28426 0.71314 1.00000
  U2 U 0.92239 0.29693 0.27411 1.00000
  P1 P 0.85675 0.07603 0.45866 1.00000
  P2 P 0.57977 0.91536 0.03737 1.00000
  O1 O 0.79281 0.01859 0.13534 1.00000
  O2 O 0.64418 0.14560 0.54736 1.00000
  O3 O 0.38208 0.10493 0.00963 1.00000
  O4 O 0.04190 0.29630 0.45269 1.00000
  O5 O 0.93480 0.54307 0.19307 1.00000
  O6 O 0.65002 0.61070 0.70207 1.00000
  O7 O 0.15105 0.30335 0.77971 1.00000
  O8 O 0.46419 0.43606 0.31045 1.00000
  O9 O 0.65473 0.00491 0.35763 1.00000
  O10 O 0.77425 0.81567 0.94894 1.00000
  O11 O 0.04483 0.87441 0.47502 1.00000
  O12 O 0.38837 0.71265 0.05731 1.00000
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