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Ta4Mn2Pd5

Alexandria ALEX

Alex-ID: agm011908755 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ta4Mn2Pd5
Alex-ID
agm011908755
Elements
3
Sites
22
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
351.50
ų
Cell a
11.2492
Å
Cell b
11.2492
Å
Cell c
11.2492
Å
α angle
154.02
°
β angle
145.60
°
γ angle
43.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Mn2Pd5
Ta
8.00 · 36.4%
Mn
4.00 · 18.2%
Pd
10.00 · 45.5%

Energy & Stability

Energy above hull
0.2415
eV/atom
Formation energy
-0.1444
eV/atom
Corrected total energy
-186.6035
eV
Raw total energy
-186.6035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
18.8024
Total magnetisation
7.3226
μB

Additional Information

Prototype ID

A2B4C5_687_spg12

Decomposition

TaPd3 TaMn TaPd2

Computed at

2024-06-04 16:15:56.853974

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: agm011908755).

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 agm011908755
data_agm011908755
_cell_length_a     11.24922
_cell_length_b     11.24922
_cell_length_c     11.24922
_cell_angle_alpha  154.01605
_cell_angle_beta   145.59570
_cell_angle_gamma  43.61528
_cell_volume       351.49514
_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
  Ta1 Ta 0.65549 0.91489 0.74060 1.00000
  Ta2 Ta 0.34451 0.08511 0.25940 1.00000
  Ta3 Ta 0.82571 0.58511 0.24060 1.00000
  Ta4 Ta 0.17429 0.41489 0.75940 1.00000
  Ta5 Ta 0.51296 0.65649 0.85647 1.00000
  Ta6 Ta 0.48704 0.34351 0.14353 1.00000
  Ta7 Ta 0.19998 0.84351 0.35647 1.00000
  Ta8 Ta 0.80002 0.15649 0.64353 1.00000
  Mn1 Mn 0.16584 0.91584 0.75000 1.00000
  Mn2 Mn 0.83416 0.58416 0.75000 1.00000
  Mn3 Mn 0.83416 0.08416 0.25000 1.00000
  Mn4 Mn 0.16584 0.41584 0.25000 1.00000
  Pd1 Pd 0.50000 0.25000 0.75000 1.00000
  Pd2 Pd 0.50000 0.75000 0.25000 1.00000
  Pd3 Pd 0.18243 0.54870 0.63373 1.00000
  Pd4 Pd 0.81757 0.45130 0.36627 1.00000
  Pd5 Pd 0.08503 0.95130 0.13373 1.00000
  Pd6 Pd 0.91497 0.04870 0.86627 1.00000
  Pd7 Pd 0.46722 0.77466 0.69256 1.00000
  Pd8 Pd 0.53278 0.22534 0.30744 1.00000
  Pd9 Pd 0.08210 0.27466 0.80744 1.00000
  Pd10 Pd 0.91790 0.72534 0.19256 1.00000
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