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Tm3U2Mn7

Alexandria ALEX

Alex-ID: agm025191817 · Space group: R-3m (#166)

Basic Information

Formula
Tm3U2Mn7
Alex-ID
agm025191817
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.44
ų
Cell a
5.5445
Å
Cell b
5.5445
Å
Cell c
8.1221
Å
α angle
69.89
°
β angle
110.11
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3U2Mn7
Tm
3.00 · 25.0%
U
2.00 · 16.7%
Mn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.0602
eV/atom
Corrected total energy
-100.8998
eV
Raw total energy
-100.8998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.1132
Total magnetisation
-1.3238
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Tm2UMn2 UMn Mn

Computed at

2025-05-17 02:25:17

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: agm025191817).

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 agm025191817
data_agm025191817
_cell_length_a     5.54453
_cell_length_b     5.54453
_cell_length_c     8.12205
_cell_angle_alpha  69.88523
_cell_angle_beta   110.11477
_cell_angle_gamma  120.00615
_cell_volume       198.44343
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.14377 0.85623 0.43192 1.00000
  Tm3 Tm 0.85623 0.14377 0.56808 1.00000
  U1 U 0.33445 0.66555 0.00315 1.00000
  U2 U 0.66555 0.33445 0.99685 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.08213 0.41897 0.24487 1.00000
  Mn3 Mn 0.58103 0.91787 0.24487 1.00000
  Mn4 Mn 0.58077 0.41923 0.24495 1.00000
  Mn5 Mn 0.91787 0.58103 0.75513 1.00000
  Mn6 Mn 0.41923 0.58077 0.75505 1.00000
  Mn7 Mn 0.41897 0.08213 0.75513 1.00000
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