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PmTi5Nb12

Alexandria ALEX

Alex-ID: agm065025201 · Space group: Cmmm (#65)

Basic Information

Formula
PmTi5Nb12
Alex-ID
agm065025201
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
332.03
ų
Cell a
5.5309
Å
Cell b
5.5309
Å
Cell c
14.1427
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTi5Nb12
Pm
1.00 · 5.6%
Ti
5.00 · 27.8%
Nb
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
0.0901
eV/atom
Corrected total energy
-163.4412
eV
Raw total energy
-163.4412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.9865
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB5C12_74_spg65

Decomposition

TiNb7 Pm Ti

Computed at

2024-10-15 09:20:57.753489

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: agm065025201).

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 agm065025201
data_agm065025201
_cell_length_a     5.53089
_cell_length_b     5.53089
_cell_length_c     14.14268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.87416
_cell_volume       332.02756
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.16668 0.83332 0.50000 1.00000
  Ti3 Ti 0.83332 0.16668 0.50000 1.00000
  Ti4 Ti 0.67698 0.32302 0.00000 1.00000
  Ti5 Ti 0.32302 0.67698 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.33799 1.00000
  Nb2 Nb 0.00000 0.00000 0.66201 1.00000
  Nb3 Nb 0.50000 0.50000 0.82321 1.00000
  Nb4 Nb 0.50000 0.50000 0.17679 1.00000
  Nb5 Nb 0.17174 0.82826 0.82304 1.00000
  Nb6 Nb 0.17174 0.82826 0.17696 1.00000
  Nb7 Nb 0.82826 0.17174 0.82304 1.00000
  Nb8 Nb 0.82826 0.17174 0.17696 1.00000
  Nb9 Nb 0.33367 0.66633 0.66040 1.00000
  Nb10 Nb 0.66633 0.33367 0.66040 1.00000
  Nb11 Nb 0.33367 0.66633 0.33960 1.00000
  Nb12 Nb 0.66633 0.33367 0.33960 1.00000
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