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ErPaMn17

Alexandria ALEX

Alex-ID: agm005771693 · Space group: R3m (#160)

Basic Information

Formula
ErPaMn17
Alex-ID
agm005771693
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
247.37
ų
Cell a
6.2916
Å
Cell b
6.2916
Å
Cell c
6.2916
Å
α angle
86.08
°
β angle
86.08
°
γ angle
86.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPaMn17
Er
1.00 · 5.3%
Pa
1.00 · 5.3%
Mn
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.0106
eV/atom
Corrected total energy
-170.1455
eV
Raw total energy
-170.1455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8305
Total magnetisation
5.6348
μB

Additional Information

Prototype ID

ABC17_2_spg160

Decomposition

Er3Mn29 PaMn2 Mn

Computed at

2023-07-11 18:10:01.798664

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: agm005771693).

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 agm005771693
data_agm005771693
_cell_length_a     6.29157
_cell_length_b     6.29157
_cell_length_c     6.29157
_cell_angle_alpha  86.07861
_cell_angle_beta   86.07862
_cell_angle_gamma  86.07861
_cell_volume       247.37163
_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 0.64708 0.64708 0.64708 1.00000
  Pa1 Pa 0.35217 0.35217 0.35217 1.00000
  Mn1 Mn 0.27297 0.00048 0.72476 1.00000
  Mn2 Mn 0.72476 0.27297 0.00048 1.00000
  Mn3 Mn 0.00048 0.72476 0.27297 1.00000
  Mn4 Mn 0.27297 0.72476 0.00048 1.00000
  Mn5 Mn 0.00048 0.27297 0.72476 1.00000
  Mn6 Mn 0.72476 0.00048 0.27297 1.00000
  Mn7 Mn 0.35767 0.87779 0.35767 1.00000
  Mn8 Mn 0.35767 0.35767 0.87779 1.00000
  Mn9 Mn 0.87779 0.35767 0.35767 1.00000
  Mn10 Mn 0.64137 0.13219 0.64137 1.00000
  Mn11 Mn 0.64137 0.64137 0.13219 1.00000
  Mn12 Mn 0.13219 0.64137 0.64137 1.00000
  Mn13 Mn 0.99571 0.50033 0.99571 1.00000
  Mn14 Mn 0.99571 0.99571 0.50033 1.00000
  Mn15 Mn 0.50033 0.99571 0.99571 1.00000
  Mn16 Mn 0.90113 0.90113 0.90113 1.00000
  Mn17 Mn 0.10339 0.10339 0.10339 1.00000
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