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Ac3Tm2Zr3

Alexandria ALEX

Alex-ID: agm010051692 · Space group: Immm (#71)

Basic Information

Formula
Ac3Tm2Zr3
Alex-ID
agm010051692
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.66
ų
Cell a
8.2716
Å
Cell b
8.2716
Å
Cell c
8.2716
Å
α angle
138.51
°
β angle
137.69
°
γ angle
60.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Tm2Zr3
Ac
3.00 · 37.5%
Tm
2.00 · 25.0%
Zr
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3224
eV/atom
Formation energy
0.3212
eV/atom
Corrected total energy
-44.3433
eV
Raw total energy
-44.3433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

TmZr5 Ac Tm

Computed at

2024-07-14 18:44:56.280639

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: agm010051692).

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 agm010051692
data_agm010051692
_cell_length_a     8.27162
_cell_length_b     8.27162
_cell_length_c     8.27162
_cell_angle_alpha  138.50734
_cell_angle_beta   137.69156
_cell_angle_gamma  60.75320
_cell_volume       249.66139
_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
  Ac1 Ac 0.86112 0.86112 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Ac3 Ac 0.13888 0.13888 0.00000 1.00000
  Tm1 Tm 0.25974 0.75974 0.50000 1.00000
  Tm2 Tm 0.74026 0.24026 0.50000 1.00000
  Zr1 Zr 0.38866 0.38866 0.00000 1.00000
  Zr2 Zr 0.61134 0.61134 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.50000 1.00000
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