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TaCd(PO4)2

Alexandria ALEX

Alex-ID: agm004884492 · Space group: C2/m (#12)

Basic Information

Formula
TaCd(PO4)2
Alex-ID
agm004884492
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.92
ų
Cell a
4.9207
Å
Cell b
4.9207
Å
Cell c
7.2761
Å
α angle
90.98
°
β angle
90.98
°
γ angle
65.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCd(PO4)2
Ta
1.00 · 8.3%
Cd
1.00 · 8.3%
P
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1386
eV/atom
Formation energy
-2.6024
eV/atom
Corrected total energy
-94.4906
eV
Raw total energy
-88.8722
eV

Electronic Structure

Indirect band gap
0.0776
eV
Direct band gap
0.5148
eV
DOS at Fermi level
1.1800
Total magnetisation
0.9864
μB

Additional Information

Prototype ID

ABC2D8_820_spg12

Decomposition

CdP2 Cd2P2O7 TaPO5 Cd

Computed at

2023-01-05 03:44:42.586386

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: agm004884492).

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 agm004884492
data_agm004884492
_cell_length_a     4.92072
_cell_length_b     4.92072
_cell_length_c     7.27614
_cell_angle_alpha  90.98448
_cell_angle_beta   90.98448
_cell_angle_gamma  65.21206
_cell_volume       159.91507
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  P1 P 0.65454 0.65454 0.23477 1.00000
  P2 P 0.34546 0.34546 0.76523 1.00000
  O1 O 0.69578 0.21038 0.78600 1.00000
  O2 O 0.77095 0.77095 0.06839 1.00000
  O3 O 0.74073 0.74073 0.41926 1.00000
  O4 O 0.25927 0.25927 0.58074 1.00000
  O5 O 0.22905 0.22905 0.93161 1.00000
  O6 O 0.21038 0.69578 0.78600 1.00000
  O7 O 0.78962 0.30422 0.21400 1.00000
  O8 O 0.30422 0.78962 0.21400 1.00000
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