Navigation

HEAS Data Platform · Materials Science Database

YbMnAs

Alexandria ALEX

Alex-ID: agm002345962 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
YbMnAs
Alex-ID
agm002345962
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
174.15
ų
Cell a
4.2325
Å
Cell b
6.8928
Å
Cell c
6.8928
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbMnAs
As
3.00 · 33.3%
Yb
3.00 · 33.3%
Mn
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1880
eV/atom
Formation energy
-0.6003
eV/atom
Corrected total energy
-51.4380
eV
Raw total energy
-51.4380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7525
Total magnetisation
10.5685
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Yb(MnAs)2 Yb4As3 Mn

Computed at

2019-02-08 16:19:32

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: agm002345962).

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 agm002345962
data_agm002345962
_cell_length_a     4.23248
_cell_length_b     6.89281
_cell_length_c     6.89281
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.14818
_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
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.33333 0.66667 1.00000
  As3 As 0.00000 0.66667 0.33333 1.00000
  Yb1 Yb 0.50000 0.57931 0.00000 1.00000
  Yb2 Yb 0.50000 0.42069 0.42069 1.00000
  Yb3 Yb 0.50000 0.00000 0.57931 1.00000
  Mn1 Mn 0.00000 1.00000 0.23022 1.00000
  Mn2 Mn 0.00000 0.76978 0.76978 1.00000
  Mn3 Mn 0.00000 0.23022 1.00000 1.00000
Get direct link