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HEAS Data Platform · Materials Science Database

PmTaCuO5

Alexandria ALEX

Alex-ID: agm005064800 · Space group: C2/c (#15)

Basic Information

Formula
PmTaCuO5
Alex-ID
agm005064800
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
212.79
ų
Cell a
5.7034
Å
Cell b
5.7034
Å
Cell c
7.5708
Å
α angle
102.07
°
β angle
102.07
°
γ angle
111.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTaCuO5
Pm
2.00 · 12.5%
Ta
2.00 · 12.5%
Cu
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1533
eV/atom
Formation energy
-2.8491
eV/atom
Corrected total energy
-136.6935
eV
Raw total energy
-129.6706
eV

Electronic Structure

Indirect band gap
0.0335
eV
Direct band gap
0.1950
eV
DOS at Fermi level
1.6687
Total magnetisation
1.9852
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

PmTaO4 CuO

Computed at

2022-07-12 23:53:01.410344

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: agm005064800).

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 agm005064800
data_agm005064800
_cell_length_a     5.70345
_cell_length_b     5.70345
_cell_length_c     7.57076
_cell_angle_alpha  102.06543
_cell_angle_beta   102.06543
_cell_angle_gamma  111.47578
_cell_volume       212.79162
_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
  Pm1 Pm 0.32242 0.67758 0.25000 1.00000
  Pm2 Pm 0.67758 0.32242 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.67084 0.32916 0.25000 1.00000
  Cu2 Cu 0.32916 0.67084 0.75000 1.00000
  O1 O 0.06598 0.93402 0.25000 1.00000
  O2 O 0.93402 0.06598 0.75000 1.00000
  O3 O 0.87170 0.27927 0.07853 1.00000
  O4 O 0.12830 0.72073 0.92147 1.00000
  O5 O 0.72073 0.12830 0.42147 1.00000
  O6 O 0.27927 0.87170 0.57853 1.00000
  O7 O 0.70007 0.64601 0.42290 1.00000
  O8 O 0.29993 0.35399 0.57710 1.00000
  O9 O 0.35399 0.29993 0.07710 1.00000
  O10 O 0.64601 0.70007 0.92290 1.00000
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