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Tm3Zr5Be

Alexandria ALEX

Alex-ID: agm072260195 · Space group: P1 (#1)

Basic Information

Formula
Tm3Zr5Be
Alex-ID
agm072260195
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
213.39
ų
Cell a
5.8511
Å
Cell b
6.1497
Å
Cell c
6.0428
Å
α angle
97.75
°
β angle
97.68
°
γ angle
90.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Zr5Be
Tm
3.00 · 33.3%
Zr
5.00 · 55.6%
Be
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
0.0734
eV/atom
Corrected total energy
-59.2213
eV
Raw total energy
-59.2213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1188_spg6

Decomposition

ZrBe5 Tm TmZr5

Computed at

2024-09-23 15:50:16.760693

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: agm072260195).

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 agm072260195
data_agm072260195
_cell_length_a     5.85114
_cell_length_b     6.14966
_cell_length_c     6.04277
_cell_angle_alpha  97.75123
_cell_angle_beta   97.68154
_cell_angle_gamma  90.87832
_cell_volume       213.39101
_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 0.11937 0.47502 0.65967 1.00000
  Tm2 Tm 0.75022 0.07898 0.39309 1.00000
  Tm3 Tm 0.57878 0.57627 0.43433 1.00000
  Zr1 Zr 0.26083 0.97453 0.58773 1.00000
  Zr2 Zr 0.52430 0.79636 0.96582 1.00000
  Zr3 Zr 0.18739 0.18200 0.10393 1.00000
  Zr4 Zr 0.03896 0.68320 0.15899 1.00000
  Zr5 Zr 0.65932 0.30158 0.90734 1.00000
  Be1 Be 0.89283 0.89895 0.79039 1.00000
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