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TaMnP

Alexandria ALEX

Alex-ID: agm005661776 · Space group: P2_1/m (#11)

Basic Information

Formula
TaMnP
Alex-ID
agm005661776
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
236.45
ų
Cell a
3.5676
Å
Cell b
6.2231
Å
Cell c
10.6508
Å
α angle
89.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMnP
Ta
6.00 · 33.3%
Mn
6.00 · 33.3%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.7497
eV/atom
Corrected total energy
-172.0878
eV
Raw total energy
-172.0878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
12.2732
Total magnetisation
4.7366
μB

Additional Information

Prototype ID

ABC_9347_spg11

Decomposition

TaMnP

Computed at

2023-06-18 06:22:03.299018

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: agm005661776).

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 agm005661776
data_agm005661776
_cell_length_a     3.56760
_cell_length_b     6.22307
_cell_length_c     10.65083
_cell_angle_alpha  89.39931
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.45050
_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 0.75000 0.52672 0.38371 1.00000
  Ta2 Ta 0.25000 0.97730 0.71032 1.00000
  Ta3 Ta 0.75000 0.02270 0.28968 1.00000
  Ta4 Ta 0.75000 0.64891 0.08080 1.00000
  Ta5 Ta 0.25000 0.47328 0.61629 1.00000
  Ta6 Ta 0.25000 0.35109 0.91920 1.00000
  Mn1 Mn 0.25000 0.99445 0.08763 1.00000
  Mn2 Mn 0.25000 0.85256 0.46127 1.00000
  Mn3 Mn 0.75000 0.64000 0.79516 1.00000
  Mn4 Mn 0.75000 0.14744 0.53873 1.00000
  Mn5 Mn 0.25000 0.36000 0.20484 1.00000
  Mn6 Mn 0.75000 0.00555 0.91237 1.00000
  P1 P 0.25000 0.76584 0.91736 1.00000
  P2 P 0.75000 0.26917 0.74719 1.00000
  P3 P 0.75000 0.77529 0.58000 1.00000
  P4 P 0.75000 0.23416 0.08264 1.00000
  P5 P 0.25000 0.22471 0.42000 1.00000
  P6 P 0.25000 0.73083 0.25281 1.00000
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