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Zr2Mn3W

Alexandria ALEX

Alex-ID: agm032002149 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Zr2Mn3W
Alex-ID
agm032002149
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
188.22
ų
Cell a
5.1914
Å
Cell b
5.1914
Å
Cell c
8.0639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Mn3W
Zr
4.00 · 33.3%
Mn
6.00 · 50.0%
W
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.1551
eV/atom
Corrected total energy
-116.9778
eV
Raw total energy
-116.9778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7471
Total magnetisation
5.5288
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

ZrMn2 ZrW2

Computed at

2025-04-15 06:52:11

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: agm032002149).

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 agm032002149
data_agm032002149
_cell_length_a     5.19145
_cell_length_b     5.19145
_cell_length_c     8.06395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       188.21553
_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 0.66667 0.33333 0.93888 1.00000
  Zr2 Zr 0.33333 0.66667 0.43888 1.00000
  Zr3 Zr 0.66667 0.33333 0.56112 1.00000
  Zr4 Zr 0.33333 0.66667 0.06112 1.00000
  Mn1 Mn 0.17248 0.82752 0.75000 1.00000
  Mn2 Mn 0.82752 0.65503 0.25000 1.00000
  Mn3 Mn 0.34497 0.17248 0.25000 1.00000
  Mn4 Mn 0.65503 0.82752 0.75000 1.00000
  Mn5 Mn 0.17248 0.34497 0.75000 1.00000
  Mn6 Mn 0.82752 0.17248 0.25000 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.00000 0.00000 0.00000 1.00000
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