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Er3Mn7C2

Alexandria ALEX

Alex-ID: agm101094657 · Space group: R-3m (#166)

Basic Information

Formula
Er3Mn7C2
Alex-ID
agm101094657
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.41
ų
Cell a
5.2047
Å
Cell b
5.2047
Å
Cell c
7.7439
Å
α angle
70.38
°
β angle
109.62
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Mn7C2
Er
3.00 · 25.0%
Mn
7.00 · 58.3%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.0361
eV/atom
Corrected total energy
-96.7568
eV
Raw total energy
-96.7568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.9364
Total magnetisation
13.6091
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Er2Mn17C Er2MnC2 Er2C

Computed at

2025-05-15 18:12:56

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: agm101094657).

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 agm101094657
data_agm101094657
_cell_length_a     5.20474
_cell_length_b     5.20474
_cell_length_c     7.74386
_cell_angle_alpha  70.38395
_cell_angle_beta   109.61605
_cell_angle_gamma  120.03785
_cell_volume       167.40731
_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
  Er2 Er 0.85523 0.14477 0.56560 1.00000
  Er3 Er 0.14477 0.85523 0.43440 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.44034 0.07215 0.80800 1.00000
  Mn3 Mn 0.92785 0.55966 0.80800 1.00000
  Mn4 Mn 0.44036 0.55964 0.80805 1.00000
  Mn5 Mn 0.55966 0.92785 0.19200 1.00000
  Mn6 Mn 0.55964 0.44036 0.19195 1.00000
  Mn7 Mn 0.07215 0.44034 0.19200 1.00000
  C1 C 0.66875 0.33125 0.00660 1.00000
  C2 C 0.33125 0.66875 0.99340 1.00000
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