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HEAS Data Platform · Materials Science Database

Er6Mn6Al41

Alexandria ALEX

Alex-ID: agm008282995 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
Er6Mn6Al41
Alex-ID
agm008282995
Elements
3
Sites
106
Space group
P-31m (#162)
Crystal system
trigonal
Volume
1,757.02
ų
Cell a
10.7982
Å
Cell b
10.7982
Å
Cell c
17.3997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Mn6Al41
Er
12.00 · 11.3%
Mn
12.00 · 11.3%
Al
82.00 · 77.4%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.3019
eV/atom
Corrected total energy
-503.9235
eV
Raw total energy
-503.9235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
50.8826
Total magnetisation
4.3566
μB

Additional Information

Prototype ID

A6B6C41_0_spg162

Decomposition

Er2(MnAl5)3 MnAl6 ErAl3

Computed at

2024-09-13 11:17:53.911540

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: agm008282995).

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 agm008282995
data_agm008282995
_cell_length_a     10.79822
_cell_length_b     10.79822
_cell_length_c     17.39972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1757.02212
_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 0.53317 0.59762 1.00000
  Er2 Er 0.53317 0.00000 0.59762 1.00000
  Er3 Er 0.46683 0.46683 0.59762 1.00000
  Er4 Er 0.00000 0.46683 0.40238 1.00000
  Er5 Er 0.46683 0.00000 0.40238 1.00000
  Er6 Er 0.53317 0.53317 0.40238 1.00000
  Er7 Er 0.00000 0.46609 0.09360 1.00000
  Er8 Er 0.46609 0.00000 0.09360 1.00000
  Er9 Er 0.53391 0.53391 0.09360 1.00000
  Er10 Er 0.00000 0.53391 0.90639 1.00000
  Er11 Er 0.53391 0.00000 0.90639 1.00000
  Er12 Er 0.46609 0.46609 0.90639 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.73772 0.74950 1.00000
  Mn4 Mn 0.73772 0.00000 0.74950 1.00000
  Mn5 Mn 0.26228 0.26228 0.74950 1.00000
  Mn6 Mn 0.00000 0.26228 0.25050 1.00000
  Mn7 Mn 0.26228 0.00000 0.25050 1.00000
  Mn8 Mn 0.73772 0.73772 0.25050 1.00000
  Mn9 Mn 0.33333 0.66667 0.13496 1.00000
  Mn10 Mn 0.66667 0.33333 0.13496 1.00000
  Mn11 Mn 0.66667 0.33333 0.86504 1.00000
  Mn12 Mn 0.33333 0.66667 0.86504 1.00000
  Al1 Al 0.00000 0.74873 0.02799 1.00000
  Al2 Al 0.74873 0.00000 0.02799 1.00000
  Al3 Al 0.25127 0.25127 0.02799 1.00000
  Al4 Al 0.00000 0.25127 0.97201 1.00000
  Al5 Al 0.25127 0.00000 0.97201 1.00000
  Al6 Al 0.74873 0.74873 0.97201 1.00000
  Al7 Al 0.00000 0.25143 0.53090 1.00000
  Al8 Al 0.25143 0.00000 0.53090 1.00000
  Al9 Al 0.74857 0.74857 0.53090 1.00000
  Al10 Al 0.00000 0.74857 0.46910 1.00000
  Al11 Al 0.74857 0.00000 0.46910 1.00000
  Al12 Al 0.25143 0.25143 0.46910 1.00000
  Al13 Al 0.39094 0.15843 0.66621 1.00000
  Al14 Al 0.76749 0.60906 0.66621 1.00000
  Al15 Al 0.84157 0.23251 0.66621 1.00000
  Al16 Al 0.60906 0.76749 0.66621 1.00000
  Al17 Al 0.23251 0.84157 0.66621 1.00000
  Al18 Al 0.15843 0.39094 0.66621 1.00000
  Al19 Al 0.60906 0.84157 0.33379 1.00000
  Al20 Al 0.23251 0.39094 0.33379 1.00000
  Al21 Al 0.15843 0.76749 0.33379 1.00000
  Al22 Al 0.39094 0.23251 0.33379 1.00000
  Al23 Al 0.76749 0.15843 0.33379 1.00000
  Al24 Al 0.84157 0.60906 0.33379 1.00000
  Al25 Al 0.59924 0.83241 0.15802 1.00000
  Al26 Al 0.23317 0.40076 0.15802 1.00000
  Al27 Al 0.16759 0.76683 0.15802 1.00000
  Al28 Al 0.40076 0.23317 0.15802 1.00000
  Al29 Al 0.76683 0.16759 0.15802 1.00000
  Al30 Al 0.83241 0.59924 0.15802 1.00000
  Al31 Al 0.40076 0.16759 0.84198 1.00000
  Al32 Al 0.76683 0.59924 0.84198 1.00000
  Al33 Al 0.83241 0.23317 0.84198 1.00000
  Al34 Al 0.59924 0.76683 0.84198 1.00000
  Al35 Al 0.23317 0.83241 0.84198 1.00000
  Al36 Al 0.16759 0.40076 0.84198 1.00000
  Al37 Al 0.00000 0.14947 0.75332 1.00000
  Al38 Al 0.14947 0.00000 0.75332 1.00000
  Al39 Al 0.85053 0.85053 0.75332 1.00000
  Al40 Al 0.00000 0.85053 0.24668 1.00000
  Al41 Al 0.85053 0.00000 0.24668 1.00000
  Al42 Al 0.14947 0.14947 0.24668 1.00000
  Al43 Al 0.54737 0.39773 0.75508 1.00000
  Al44 Al 0.85035 0.45263 0.75508 1.00000
  Al45 Al 0.60227 0.14965 0.75508 1.00000
  Al46 Al 0.45263 0.85035 0.75508 1.00000
  Al47 Al 0.14965 0.60227 0.75508 1.00000
  Al48 Al 0.39773 0.54737 0.75508 1.00000
  Al49 Al 0.45263 0.60227 0.24492 1.00000
  Al50 Al 0.14965 0.54737 0.24492 1.00000
  Al51 Al 0.39773 0.85035 0.24492 1.00000
  Al52 Al 0.54737 0.14965 0.24492 1.00000
  Al53 Al 0.85035 0.39773 0.24492 1.00000
  Al54 Al 0.60227 0.45263 0.24492 1.00000
  Al55 Al 0.49396 0.24698 0.50000 1.00000
  Al56 Al 0.75302 0.50604 0.50000 1.00000
  Al57 Al 0.75302 0.24698 0.50000 1.00000
  Al58 Al 0.50604 0.75302 0.50000 1.00000
  Al59 Al 0.24698 0.75302 0.50000 1.00000
  Al60 Al 0.24698 0.49396 0.50000 1.00000
  Al61 Al 0.49550 0.74775 0.00000 1.00000
  Al62 Al 0.25225 0.50450 0.00000 1.00000
  Al63 Al 0.25225 0.74775 0.00000 1.00000
  Al64 Al 0.50450 0.25225 0.00000 1.00000
  Al65 Al 0.74775 0.25225 0.00000 1.00000
  Al66 Al 0.74775 0.49550 0.00000 1.00000
  Al67 Al 0.00000 0.84513 0.61655 1.00000
  Al68 Al 0.84513 0.00000 0.61655 1.00000
  Al69 Al 0.15487 0.15487 0.61655 1.00000
  Al70 Al 0.00000 0.15487 0.38345 1.00000
  Al71 Al 0.15487 0.00000 0.38345 1.00000
  Al72 Al 0.84513 0.84513 0.38345 1.00000
  Al73 Al 0.00000 0.15526 0.11485 1.00000
  Al74 Al 0.15526 0.00000 0.11485 1.00000
  Al75 Al 0.84474 0.84474 0.11485 1.00000
  Al76 Al 0.00000 0.84474 0.88515 1.00000
  Al77 Al 0.84474 0.00000 0.88515 1.00000
  Al78 Al 0.15526 0.15526 0.88515 1.00000
  Al79 Al 0.66667 0.33333 0.62722 1.00000
  Al80 Al 0.33333 0.66667 0.62722 1.00000
  Al81 Al 0.33333 0.66667 0.37278 1.00000
  Al82 Al 0.66667 0.33333 0.37278 1.00000
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