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HoTmUMn2

Alexandria ALEX

Alex-ID: agm042250682 · Space group: P2_1/m (#11)

Basic Information

Formula
HoTmUMn2
Alex-ID
agm042250682
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
206.29
ų
Cell a
8.0469
Å
Cell b
3.6949
Å
Cell c
8.3070
Å
α angle
90.00
°
β angle
123.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTmUMn2
Ho
2.00 · 20.0%
Tm
2.00 · 20.0%
U
2.00 · 20.0%
Mn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-0.0210
eV/atom
Corrected total energy
-77.5652
eV
Raw total energy
-77.5652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.0223
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABCD2_2181_spg12

Decomposition

Ho2UMn2 Tm2UMn2

Computed at

2025-02-27 19:33:55

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: agm042250682).

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 agm042250682
data_agm042250682
_cell_length_a     8.04693
_cell_length_b     3.69487
_cell_length_c     8.30698
_cell_angle_alpha  90.00000
_cell_angle_beta   123.35857
_cell_angle_gamma  90.00000
_cell_volume       206.29410
_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
  Ho1 Ho 0.12135 0.25067 0.89971 1.00000
  Ho2 Ho 0.87865 0.75067 0.10029 1.00000
  Tm1 Tm 0.77447 0.25071 0.39291 1.00000
  Tm2 Tm 0.22553 0.75071 0.60709 1.00000
  U1 U 0.61325 0.25060 0.71048 1.00000
  U2 U 0.38675 0.75060 0.28952 1.00000
  Mn1 Mn 0.75938 0.75083 0.67069 1.00000
  Mn2 Mn 0.24062 0.25083 0.32931 1.00000
  Mn3 Mn 0.48084 0.75063 0.09628 1.00000
  Mn4 Mn 0.51916 0.25063 0.90372 1.00000
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