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Er2Mn17C

Alexandria ALEX

Alex-ID: agm008242528 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er2Mn17C
Alex-ID
agm008242528
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.52
ų
Cell a
6.3923
Å
Cell b
6.3923
Å
Cell c
6.2953
Å
α angle
85.11
°
β angle
85.11
°
γ angle
84.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Mn17C
Er
2.00 · 10.0%
Mn
17.00 · 85.0%
C
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0494
eV/atom
Corrected total energy
-175.2194
eV
Raw total energy
-175.2193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
20.4885
Total magnetisation
4.5327
μB

Additional Information

Prototype ID

AB2C17_0_spg12

Decomposition

Er2Mn17C

Computed at

2024-04-21 11:36:55.180386

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: agm008242528).

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 agm008242528
data_agm008242528
_cell_length_a     6.39230
_cell_length_b     6.39230
_cell_length_c     6.29529
_cell_angle_alpha  85.10804
_cell_angle_beta   85.10804
_cell_angle_gamma  84.96790
_cell_volume       254.52472
_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 0.35231 0.35231 0.35296 1.00000
  Er2 Er 0.64769 0.64769 0.64704 1.00000
  Mn1 Mn 0.71782 0.28218 0.00000 1.00000
  Mn2 Mn 0.27443 0.98989 0.72444 1.00000
  Mn3 Mn 0.01011 0.72557 0.27556 1.00000
  Mn4 Mn 0.72557 0.01011 0.27556 1.00000
  Mn5 Mn 0.98989 0.27443 0.72444 1.00000
  Mn6 Mn 0.28218 0.71782 0.00000 1.00000
  Mn7 Mn 0.00000 0.00000 0.50000 1.00000
  Mn8 Mn 0.00000 0.50000 0.00000 1.00000
  Mn9 Mn 0.50000 0.00000 0.00000 1.00000
  Mn10 Mn 0.66493 0.66493 0.14541 1.00000
  Mn11 Mn 0.64262 0.12369 0.64545 1.00000
  Mn12 Mn 0.12369 0.64262 0.64545 1.00000
  Mn13 Mn 0.33507 0.33507 0.85459 1.00000
  Mn14 Mn 0.35738 0.87631 0.35455 1.00000
  Mn15 Mn 0.87631 0.35738 0.35455 1.00000
  Mn16 Mn 0.09768 0.09768 0.10098 1.00000
  Mn17 Mn 0.90232 0.90232 0.89902 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
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