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Tm2Th5Cr2

Alexandria ALEX

Alex-ID: agm009494885 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Th5Cr2
Alex-ID
agm009494885
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.21
ų
Cell a
6.7610
Å
Cell b
6.7610
Å
Cell c
5.9847
Å
α angle
86.71
°
β angle
86.71
°
γ angle
112.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Th5Cr2
Tm
2.00 · 22.2%
Th
5.00 · 55.6%
Cr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2662
eV/atom
Formation energy
0.2602
eV/atom
Corrected total energy
-62.9597
eV
Raw total energy
-62.9597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
14.5965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_614_spg2

Decomposition

Tm2Th Th Cr

Computed at

2024-07-08 20:07:57.775747

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: agm009494885).

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 agm009494885
data_agm009494885
_cell_length_a     6.76098
_cell_length_b     6.76098
_cell_length_c     5.98473
_cell_angle_alpha  86.71463
_cell_angle_beta   86.71463
_cell_angle_gamma  112.60027
_cell_volume       251.20870
_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 0.35044 0.35044 0.28824 1.00000
  Tm2 Tm 0.64956 0.64956 0.71176 1.00000
  Th1 Th 0.87559 0.44867 0.25360 1.00000
  Th2 Th 0.12441 0.55133 0.74640 1.00000
  Th3 Th 0.44867 0.87559 0.25360 1.00000
  Th4 Th 0.55133 0.12441 0.74640 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.91248 0.08752 0.50000 1.00000
  Cr2 Cr 0.08752 0.91248 0.50000 1.00000
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