Navigation

HEAS Data Platform · Materials Science Database

Ti5(MnPb)2

Alexandria ALEX

Alex-ID: agm009875201 · Space group: Cmce (#64)

Basic Information

Formula
Ti5(MnPb)2
Alex-ID
agm009875201
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
331.57
ų
Cell a
8.0812
Å
Cell b
8.0812
Å
Cell c
6.4943
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(MnPb)2
Ti
10.00 · 55.6%
Mn
4.00 · 22.2%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-0.0143
eV/atom
Corrected total energy
-130.7187
eV
Raw total energy
-130.7187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
19.9724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

TiMn Ti4MnPb2

Computed at

2024-04-06 15:04:25

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: agm009875201).

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 agm009875201
data_agm009875201
_cell_length_a     8.08122
_cell_length_b     8.08122
_cell_length_c     6.49434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.57567
_cell_volume       331.57118
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.76362 0.55519 0.15192 1.00000
  Ti4 Ti 0.44481 0.23638 0.84808 1.00000
  Ti5 Ti 0.94481 0.73638 0.65192 1.00000
  Ti6 Ti 0.26362 0.05519 0.34808 1.00000
  Ti7 Ti 0.23638 0.44481 0.84808 1.00000
  Ti8 Ti 0.55519 0.76362 0.15192 1.00000
  Ti9 Ti 0.05519 0.26362 0.34808 1.00000
  Ti10 Ti 0.73638 0.94481 0.65192 1.00000
  Mn1 Mn 0.85727 0.85727 0.36094 1.00000
  Mn2 Mn 0.14273 0.14273 0.63906 1.00000
  Mn3 Mn 0.64273 0.64273 0.86094 1.00000
  Mn4 Mn 0.35727 0.35727 0.13906 1.00000
  Pb1 Pb 0.21831 0.78169 0.00000 1.00000
  Pb2 Pb 0.71831 0.28169 0.50000 1.00000
  Pb3 Pb 0.78169 0.21831 0.00000 1.00000
  Pb4 Pb 0.28169 0.71831 0.50000 1.00000
Get direct link