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ErMn2Cr3

Alexandria ALEX

Alex-ID: agm033202274 · Space group: P6/mmm (#191)

Basic Information

Formula
ErMn2Cr3
Alex-ID
agm033202274
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
86.05
ų
Cell a
5.0343
Å
Cell b
5.0343
Å
Cell c
3.9207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMn2Cr3
Er
1.00 · 16.7%
Mn
2.00 · 33.3%
Cr
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2019
eV/atom
Formation energy
0.1897
eV/atom
Corrected total energy
-50.6336
eV
Raw total energy
-50.6336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4574
Total magnetisation
0.5484
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

MnCr15 Er Er2Mn17

Computed at

2024-09-13 13:15:03.151890

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: agm033202274).

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 agm033202274
data_agm033202274
_cell_length_a     5.03429
_cell_length_b     5.03429
_cell_length_c     3.92073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       86.05471
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.66667 0.33333 0.00000 1.00000
  Mn2 Mn 0.33333 0.66667 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
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