Navigation

HEAS Data Platform · Materials Science Database

Yb(MnSb)2

Alexandria ALEX

Alex-ID: agm005283424 · Space group: P-3m1 (#164)

Basic Information

Formula
Yb(MnSb)2
Alex-ID
agm005283424
Elements
3
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
125.44
ų
Cell a
4.4196
Å
Cell b
4.4196
Å
Cell c
7.4154
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb(MnSb)2
Yb
1.00 · 20.0%
Mn
2.00 · 40.0%
Sb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2158
eV/atom
Formation energy
-0.1900
eV/atom
Corrected total energy
-29.0599
eV
Raw total energy
-29.0599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
16.4614
Total magnetisation
8.0381
μB

Additional Information

Prototype ID

AB2C2_4059_spg12

Decomposition

Mn YbSb2

Computed at

2024-10-15 16:42:05

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: agm005283424).

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 agm005283424
data_agm005283424
_cell_length_a     4.41961
_cell_length_b     4.41961
_cell_length_c     7.41543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       125.43955
_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
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.66667 0.33333 0.37996 1.00000
  Mn2 Mn 0.33333 0.66667 0.62004 1.00000
  Sb1 Sb 0.66667 0.33333 0.74862 1.00000
  Sb2 Sb 0.33333 0.66667 0.25138 1.00000
Get direct link