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Ho2U2Mn5

Alexandria ALEX

Alex-ID: agm008919552 · Space group: P-1 (#2)

Basic Information

Formula
Ho2U2Mn5
Alex-ID
agm008919552
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
155.73
ų
Cell a
3.3358
Å
Cell b
5.9543
Å
Cell c
8.0701
Å
α angle
93.67
°
β angle
86.35
°
γ angle
102.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2U2Mn5
Ho
2.00 · 22.2%
U
2.00 · 22.2%
Mn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
0.0713
eV/atom
Corrected total energy
-76.9399
eV
Raw total energy
-76.9399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_236_spg12

Decomposition

Ho2UMn2 UMn Mn

Computed at

2024-07-10 20:39:27.303490

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: agm008919552).

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 agm008919552
data_agm008919552
_cell_length_a     3.33579
_cell_length_b     5.95431
_cell_length_c     8.07012
_cell_angle_alpha  93.66561
_cell_angle_beta   86.34662
_cell_angle_gamma  102.88462
_cell_volume       155.73391
_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 0.87703 0.17604 0.36322 1.00000
  Ho2 Ho 0.12297 0.82396 0.63678 1.00000
  U1 U 0.17006 0.69846 0.17791 1.00000
  U2 U 0.82994 0.30154 0.82209 1.00000
  Mn1 Mn 0.49622 0.29964 0.08173 1.00000
  Mn2 Mn 0.50378 0.70036 0.91827 1.00000
  Mn3 Mn 0.43612 0.40150 0.63705 1.00000
  Mn4 Mn 0.56388 0.59850 0.36295 1.00000
  Mn5 Mn 0.00000 0.00000 0.00000 1.00000
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