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ZrTaMn

Alexandria ALEX

Alex-ID: agm005697588 · Space group: Imma (#74)

Basic Information

Formula
ZrTaMn
Alex-ID
agm005697588
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
104.43
ų
Cell a
5.2454
Å
Cell b
5.2359
Å
Cell c
5.2359
Å
α angle
64.25
°
β angle
59.94
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTaMn
Zr
2.00 · 33.3%
Ta
2.00 · 33.3%
Mn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.1186
eV/atom
Corrected total energy
-59.8524
eV
Raw total energy
-59.8524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0445
eV
DOS at Fermi level
5.2928
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

TaMn Zr

Computed at

2023-06-17 20:43:53.463172

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: agm005697588).

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 agm005697588
data_agm005697588
_cell_length_a     5.24541
_cell_length_b     5.23588
_cell_length_c     5.23588
_cell_angle_alpha  64.24736
_cell_angle_beta   59.93977
_cell_angle_gamma  59.93977
_cell_volume       104.43436
_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
  Zr1 Zr 0.88386 0.36614 0.36614 1.00000
  Zr2 Zr 0.11614 0.63386 0.63386 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
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