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Sr5Tm3Zr2

Alexandria ALEX

Alex-ID: agm012494628 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sr5Tm3Zr2
Alex-ID
agm012494628
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
749.21
ų
Cell a
8.3311
Å
Cell b
9.8809
Å
Cell c
9.8792
Å
α angle
67.68
°
β angle
95.18
°
γ angle
91.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Tm3Zr2
Sr
10.00 · 50.0%
Tm
6.00 · 30.0%
Zr
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3026
eV/atom
Formation energy
0.3019
eV/atom
Corrected total energy
-71.8781
eV
Raw total energy
-71.8781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
28.4244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_161_spg2

Decomposition

TmZr5 Sr Tm

Computed at

2024-06-28 04:26:35.173550

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: agm012494628).

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 agm012494628
data_agm012494628
_cell_length_a     8.33113
_cell_length_b     9.88091
_cell_length_c     9.87919
_cell_angle_alpha  67.68198
_cell_angle_beta   95.18217
_cell_angle_gamma  91.38025
_cell_volume       749.20590
_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
  Sr1 Sr 0.26879 0.53442 0.77793 1.00000
  Sr2 Sr 0.73121 0.46558 0.22207 1.00000
  Sr3 Sr 0.55527 0.22192 0.99107 1.00000
  Sr4 Sr 0.56931 0.71903 0.43369 1.00000
  Sr5 Sr 0.44473 0.77808 0.00893 1.00000
  Sr6 Sr 0.43069 0.28097 0.56631 1.00000
  Sr7 Sr 0.85669 0.94177 0.15215 1.00000
  Sr8 Sr 0.14331 0.05823 0.84785 1.00000
  Sr9 Sr 0.86741 0.37644 0.65377 1.00000
  Sr10 Sr 0.13259 0.62356 0.34623 1.00000
  Tm1 Tm 0.73149 0.97220 0.73495 1.00000
  Tm2 Tm 0.26851 0.02780 0.26505 1.00000
  Tm3 Tm 0.01731 0.17613 0.41709 1.00000
  Tm4 Tm 0.98269 0.82387 0.58291 1.00000
  Tm5 Tm 0.70934 0.60804 0.82011 1.00000
  Tm6 Tm 0.29066 0.39196 0.17989 1.00000
  Zr1 Zr 0.98004 0.33294 0.03465 1.00000
  Zr2 Zr 0.01996 0.66706 0.96535 1.00000
  Zr3 Zr 0.37352 0.92193 0.60335 1.00000
  Zr4 Zr 0.62648 0.07807 0.39665 1.00000
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