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Tm2Zr3Mn2

Alexandria ALEX

Alex-ID: agm009239696 · Space group: Cmmm (#65)

Basic Information

Formula
Tm2Zr3Mn2
Alex-ID
agm009239696
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
155.24
ų
Cell a
12.0491
Å
Cell b
12.0491
Å
Cell c
3.5246
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Zr3Mn2
Tm
2.00 · 28.6%
Zr
3.00 · 42.9%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
0.0684
eV/atom
Corrected total energy
-52.4475
eV
Raw total energy
-52.4475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
7.1845
Total magnetisation
2.0785
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

ZrMn2 Tm TmZr5

Computed at

2024-03-17 12:46:04.185138

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: agm009239696).

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 agm009239696
data_agm009239696
_cell_length_a     12.04913
_cell_length_b     12.04913
_cell_length_c     3.52464
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.33982
_cell_volume       155.23852
_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
  Tm1 Tm 0.91154 0.08846 0.50000 1.00000
  Tm2 Tm 0.08846 0.91154 0.50000 1.00000
  Zr1 Zr 0.68614 0.31386 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.31386 0.68614 0.00000 1.00000
  Mn1 Mn 0.78337 0.21663 0.50000 1.00000
  Mn2 Mn 0.21663 0.78337 0.50000 1.00000
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