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TmZrPt2

Alexandria ALEX

Alex-ID: agm005688797 · Space group: P2/c (#13)

Basic Information

Formula
TmZrPt2
Alex-ID
agm005688797
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
330.85
ų
Cell a
5.5944
Å
Cell b
5.5704
Å
Cell c
10.9516
Å
α angle
90.00
°
β angle
104.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZrPt2
Tm
4.00 · 25.0%
Zr
4.00 · 25.0%
Pt
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-1.1112
eV/atom
Corrected total energy
-118.5613
eV
Raw total energy
-118.5613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0777
eV
DOS at Fermi level
11.3960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7718_spg13

Decomposition

ZrPt TmPt

Computed at

2023-07-13 19:07:42.165588

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: agm005688797).

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 agm005688797
data_agm005688797
_cell_length_a     5.59444
_cell_length_b     5.57038
_cell_length_c     10.95164
_cell_angle_alpha  90.00000
_cell_angle_beta   104.20681
_cell_angle_gamma  90.00000
_cell_volume       330.84962
_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 0.94792 0.62316 0.64448 1.00000
  Tm2 Tm 0.05208 0.37684 0.35552 1.00000
  Tm3 Tm 0.55208 0.62316 0.85552 1.00000
  Tm4 Tm 0.44792 0.37684 0.14448 1.00000
  Zr1 Zr 0.55456 0.87218 0.35758 1.00000
  Zr2 Zr 0.44544 0.12782 0.64242 1.00000
  Zr3 Zr 0.94544 0.87218 0.14242 1.00000
  Zr4 Zr 0.05456 0.12782 0.85758 1.00000
  Pt1 Pt 0.92169 0.36468 0.08875 1.00000
  Pt2 Pt 0.07831 0.63532 0.91125 1.00000
  Pt3 Pt 0.57831 0.36468 0.41125 1.00000
  Pt4 Pt 0.42169 0.63532 0.58875 1.00000
  Pt5 Pt 0.57388 0.12005 0.90029 1.00000
  Pt6 Pt 0.42612 0.87995 0.09971 1.00000
  Pt7 Pt 0.92612 0.12005 0.59971 1.00000
  Pt8 Pt 0.07388 0.87995 0.40029 1.00000
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