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Ti3MnPd2

Alexandria ALEX

Alex-ID: agm034662665 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ti3MnPd2
Alex-ID
agm034662665
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
89.59
ų
Cell a
4.4649
Å
Cell b
3.0124
Å
Cell c
6.9821
Å
α angle
90.00
°
β angle
107.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3MnPd2
Ti
3.00 · 50.0%
Mn
1.00 · 16.7%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.4400
eV/atom
Corrected total energy
-45.8798
eV
Raw total energy
-45.8798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.1975
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Ti3Pd5 Ti2MnPd Ti2Pd

Computed at

2025-04-13 17:54:24

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: agm034662665).

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 agm034662665
data_agm034662665
_cell_length_a     4.46486
_cell_length_b     3.01238
_cell_length_c     6.98211
_cell_angle_alpha  90.00000
_cell_angle_beta   107.44312
_cell_angle_gamma  90.00000
_cell_volume       89.58999
_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 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.14519 0.50000 0.79424 1.00000
  Ti3 Ti 0.85481 0.50000 0.20576 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.67457 0.00000 0.85207 1.00000
  Pd2 Pd 0.32543 0.00000 0.14793 1.00000
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