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Tm2Th3Zr

Alexandria ALEX

Alex-ID: agm021015849 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Th3Zr
Alex-ID
agm021015849
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.36
ų
Cell a
9.2509
Å
Cell b
9.2509
Å
Cell c
12.0123
Å
α angle
70.15
°
β angle
109.85
°
γ angle
158.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Th3Zr
Tm
4.00 · 33.3%
Th
6.00 · 50.0%
Zr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
0.0504
eV/atom
Corrected total energy
-78.9123
eV
Raw total energy
-78.9123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
16.7754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4664_spg12

Decomposition

Zr Tm2Th Th

Computed at

2025-04-14 15:42:01

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: agm021015849).

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 agm021015849
data_agm021015849
_cell_length_a     9.25090
_cell_length_b     9.25090
_cell_length_c     12.01229
_cell_angle_alpha  70.15283
_cell_angle_beta   109.84717
_cell_angle_gamma  158.19133
_cell_volume       358.35653
_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 0.25356 0.74644 0.87706 1.00000
  Tm2 Tm 0.74644 0.25356 0.12294 1.00000
  Tm3 Tm 0.92249 0.07751 0.03886 1.00000
  Tm4 Tm 0.07751 0.92249 0.96114 1.00000
  Th1 Th 0.24624 0.75376 0.36917 1.00000
  Th2 Th 0.08393 0.91607 0.45754 1.00000
  Th3 Th 0.41474 0.58526 0.28727 1.00000
  Th4 Th 0.75376 0.24624 0.63083 1.00000
  Th5 Th 0.58526 0.41474 0.71273 1.00000
  Th6 Th 0.91607 0.08393 0.54246 1.00000
  Zr1 Zr 0.41851 0.58149 0.78605 1.00000
  Zr2 Zr 0.58149 0.41851 0.21395 1.00000
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