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Tm(Th2Fe)2

Alexandria ALEX

Alex-ID: agm006074130 · Space group: P2_1/m (#11)

Basic Information

Formula
Tm(Th2Fe)2
Alex-ID
agm006074130
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
365.77
ų
Cell a
6.7540
Å
Cell b
8.3187
Å
Cell c
7.0735
Å
α angle
113.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Th2Fe)2
Tm
2.00 · 14.3%
Fe
4.00 · 28.6%
Th
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-0.0092
eV/atom
Corrected total energy
-102.3023
eV
Raw total energy
-102.3023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0712
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_2762_spg11

Decomposition

Tm2ThFe Th7Fe3

Computed at

2023-09-18 14:12:10

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: agm006074130).

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 agm006074130
data_agm006074130
_cell_length_a     6.75405
_cell_length_b     8.31868
_cell_length_c     7.07354
_cell_angle_alpha  113.02391
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.76695
_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 0.25000 0.77108 0.99993 1.00000
  Tm2 Tm 0.75000 0.22892 0.00007 1.00000
  Fe1 Fe 0.25000 0.36037 0.97539 1.00000
  Fe2 Fe 0.75000 0.63963 0.02461 1.00000
  Fe3 Fe 0.75000 0.36252 0.40674 1.00000
  Fe4 Fe 0.25000 0.63748 0.59326 1.00000
  Th1 Th 0.49855 0.39581 0.70012 1.00000
  Th2 Th 0.25000 0.21390 0.22731 1.00000
  Th3 Th 0.75000 0.78610 0.77269 1.00000
  Th4 Th 0.00145 0.39581 0.70012 1.00000
  Th5 Th 0.75000 0.00418 0.33303 1.00000
  Th6 Th 0.99855 0.60419 0.29988 1.00000
  Th7 Th 0.50145 0.60419 0.29988 1.00000
  Th8 Th 0.25000 0.99582 0.66697 1.00000
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