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Ba2TiMnPO3

Alexandria ALEX

Alex-ID: agm010869868 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Ba2TiMnPO3
Alex-ID
agm010869868
Elements
5
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
287.80
ų
Cell a
4.1194
Å
Cell b
4.1194
Å
Cell c
16.9599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TiMnPO3
Ba
4.00 · 25.0%
Ti
2.00 · 12.5%
Mn
2.00 · 12.5%
P
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-2.3556
eV/atom
Corrected total energy
-120.0788
eV
Raw total energy
-112.5033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.3136
Total magnetisation
8.0630
μB

Additional Information

Prototype ID

ABCD2E3_7_spg129

Decomposition

Ba(MnP)2 TiMnP Ba3P2 Ba2TiO4 Mn

Computed at

2024-03-07 10:59:37.009586

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: agm010869868).

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 agm010869868
data_agm010869868
_cell_length_a     4.11938
_cell_length_b     4.11938
_cell_length_c     16.95985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.79651
_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 0.00000 0.50000 0.81697 1.00000
  Ba2 Ba 0.50000 0.00000 0.18303 1.00000
  Ba3 Ba 0.00000 0.50000 0.58725 1.00000
  Ba4 Ba 0.50000 0.00000 0.41275 1.00000
  Ti1 Ti 0.50000 0.00000 0.68826 1.00000
  Ti2 Ti 0.00000 0.50000 0.31174 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.90829 1.00000
  P2 P 0.00000 0.50000 0.09171 1.00000
  O1 O 0.00000 0.00000 0.70028 1.00000
  O2 O 0.50000 0.50000 0.70028 1.00000
  O3 O 0.50000 0.50000 0.29972 1.00000
  O4 O 0.00000 0.00000 0.29972 1.00000
  O5 O 0.50000 0.00000 0.57657 1.00000
  O6 O 0.00000 0.50000 0.42343 1.00000
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