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BaPmO7

Alexandria ALEX

Alex-ID: agm085777826 · Space group: P1 (#1)

Basic Information

Formula
BaPmO7
Alex-ID
agm085777826
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
147.06
ų
Cell a
4.0551
Å
Cell b
5.2643
Å
Cell c
7.5113
Å
α angle
77.14
°
β angle
90.48
°
γ angle
70.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPmO7
Ba
1.00 · 11.1%
Pm
1.00 · 11.1%
O
7.00 · 77.8%

Energy & Stability

Energy above hull
0.1772
eV/atom
Formation energy
-1.9224
eV/atom
Corrected total energy
-58.6824
eV
Raw total energy
-53.7663
eV

Electronic Structure

Indirect band gap
0.1562
eV
Direct band gap
0.3987
eV
DOS at Fermi level
1.8667
Total magnetisation
2.9760
μB

Additional Information

Prototype ID

ABC7_260_spg1

Decomposition

BaO4 PmO2 BaO10

Computed at

2025-02-23 09:38:09

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: agm085777826).

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 agm085777826
data_agm085777826
_cell_length_a     4.05512
_cell_length_b     5.26435
_cell_length_c     7.51132
_cell_angle_alpha  77.14258
_cell_angle_beta   90.48220
_cell_angle_gamma  70.80880
_cell_volume       147.05963
_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 0.77912 0.37847 0.93124 1.00000
  Pm1 Pm 0.14847 0.64929 0.43050 1.00000
  O1 O 0.18470 0.56869 0.10961 1.00000
  O2 O 0.47916 0.99003 0.03793 1.00000
  O3 O 0.56486 0.82307 0.20160 1.00000
  O4 O 0.10674 0.74942 0.93849 1.00000
  O5 O 0.69465 0.56216 0.57992 1.00000
  O6 O 0.89640 0.14405 0.32270 1.00000
  O7 O 0.14592 0.13483 0.44802 1.00000
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