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Er7Mn3

Alexandria ALEX

Alex-ID: agm010136737 · Space group: P-1 (#2)

Basic Information

Formula
Er7Mn3
Alex-ID
agm010136737
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
246.33
ų
Cell a
6.0043
Å
Cell b
7.7801
Å
Cell c
5.8973
Å
α angle
109.51
°
β angle
98.34
°
γ angle
102.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er7Mn3
Er
7.00 · 70.0%
Mn
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
0.1855
eV/atom
Corrected total energy
-57.5941
eV
Raw total energy
-57.5941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
13.2442
Total magnetisation
0.8462
μB

Additional Information

Prototype ID

A3B7_66_spg2

Decomposition

Er2Mn17 Er

Computed at

2024-03-17 15:22:41.111709

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: agm010136737).

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 agm010136737
data_agm010136737
_cell_length_a     6.00433
_cell_length_b     7.78008
_cell_length_c     5.89732
_cell_angle_alpha  109.50991
_cell_angle_beta   98.33998
_cell_angle_gamma  102.50791
_cell_volume       246.33320
_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 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.90219 0.35920 0.16903 1.00000
  Er3 Er 0.09781 0.64080 0.83097 1.00000
  Er4 Er 0.35048 0.27046 0.87304 1.00000
  Er5 Er 0.64952 0.72954 0.12696 1.00000
  Er6 Er 0.77740 0.14211 0.54941 1.00000
  Er7 Er 0.22260 0.85789 0.45059 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.60879 0.96056 0.87342 1.00000
  Mn3 Mn 0.39121 0.03944 0.12658 1.00000
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