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TmPa4O10

Alexandria ALEX

Alex-ID: agm022583425 · Space group: I4/mmm (#139)

Basic Information

Formula
TmPa4O10
Alex-ID
agm022583425
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.30
ų
Cell a
13.8052
Å
Cell b
13.8052
Å
Cell c
13.8052
Å
α angle
164.02
°
β angle
164.02
°
γ angle
22.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPa4O10
Tm
1.00 · 6.7%
Pa
4.00 · 26.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-4.1100
eV/atom
Corrected total energy
-153.6988
eV
Raw total energy
-146.6759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
12.3877
Total magnetisation
0.9832
μB

Additional Information

Prototype ID

AB4C10_3_spg12

Decomposition

TmPa3O8 PaO2

Computed at

2024-11-16 12:35:57.658615

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: agm022583425).

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 agm022583425
data_agm022583425
_cell_length_a     13.80519
_cell_length_b     13.80519
_cell_length_c     13.80519
_cell_angle_alpha  164.02301
_cell_angle_beta   164.02301
_cell_angle_gamma  22.66932
_cell_volume       199.29730
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.40348 0.40348 0.00000 1.00000
  Pa2 Pa 0.80063 0.80063 0.00000 1.00000
  Pa3 Pa 0.19937 0.19937 0.00000 1.00000
  Pa4 Pa 0.59652 0.59652 0.00000 1.00000
  O1 O 0.64900 0.14900 0.50000 1.00000
  O2 O 0.05027 0.55027 0.50000 1.00000
  O3 O 0.44973 0.94973 0.50000 1.00000
  O4 O 0.85100 0.35100 0.50000 1.00000
  O5 O 0.25000 0.75000 0.50000 1.00000
  O6 O 0.55027 0.05027 0.50000 1.00000
  O7 O 0.94973 0.44973 0.50000 1.00000
  O8 O 0.35100 0.85100 0.50000 1.00000
  O9 O 0.75000 0.25000 0.50000 1.00000
  O10 O 0.14900 0.64900 0.50000 1.00000
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