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CeErMn16(NbRh3)2

Alexandria ALEX

Alex-ID: agm010716162 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CeErMn16(NbRh3)2
Alex-ID
agm010716162
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
362.82
ų
Cell a
6.5989
Å
Cell b
6.5989
Å
Cell c
12.2863
Å
α angle
89.06
°
β angle
89.06
°
γ angle
42.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeErMn16(NbRh3)2
Ce
1.00 · 3.8%
Er
1.00 · 3.8%
Mn
16.00 · 61.5%
Nb
2.00 · 7.7%
Rh
6.00 · 23.1%

Energy & Stability

Energy above hull
0.1340
eV/atom
Formation energy
-0.1192
eV/atom
Corrected total energy
-224.5583
eV
Raw total energy
-224.5583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
30.8460
Total magnetisation
10.5883
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

Ce2MnRh3 NbRh3 Mn2Nb ErRh Mn

Computed at

2024-06-24 11:46:00.716856

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: agm010716162).

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 agm010716162
data_agm010716162
_cell_length_a     6.59892
_cell_length_b     6.59892
_cell_length_c     12.28634
_cell_angle_alpha  89.06404
_cell_angle_beta   89.06404
_cell_angle_gamma  42.70737
_cell_volume       362.82242
_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
  Ce1 Ce 0.49965 0.49965 0.49947 1.00000
  Er1 Er 0.99951 0.99951 0.99960 1.00000
  Mn1 Mn 0.60174 0.60174 0.89813 1.00000
  Mn2 Mn 0.10317 0.10317 0.39634 1.00000
  Mn3 Mn 0.89702 0.89702 0.60347 1.00000
  Mn4 Mn 0.39751 0.39751 0.10147 1.00000
  Mn5 Mn 0.11028 0.11028 0.61106 1.00000
  Mn6 Mn 0.60922 0.60922 0.10842 1.00000
  Mn7 Mn 0.38721 0.38721 0.88794 1.00000
  Mn8 Mn 0.88602 0.88602 0.38523 1.00000
  Mn9 Mn 0.74911 0.24862 0.74968 1.00000
  Mn10 Mn 0.24702 0.75201 0.24528 1.00000
  Mn11 Mn 0.24862 0.74911 0.74968 1.00000
  Mn12 Mn 0.75201 0.24702 0.24528 1.00000
  Mn13 Mn 0.49888 0.99648 0.49918 1.00000
  Mn14 Mn 0.99867 0.49577 0.99923 1.00000
  Mn15 Mn 0.99648 0.49888 0.49918 1.00000
  Mn16 Mn 0.49577 0.99867 0.99923 1.00000
  Nb1 Nb 0.68514 0.68514 0.68612 1.00000
  Nb2 Nb 0.18565 0.18565 0.18484 1.00000
  Rh1 Rh 0.32725 0.32725 0.67060 1.00000
  Rh2 Rh 0.82751 0.82751 0.16930 1.00000
  Rh3 Rh 0.16982 0.16982 0.82777 1.00000
  Rh4 Rh 0.67007 0.67007 0.32689 1.00000
  Rh5 Rh 0.82781 0.82781 0.82873 1.00000
  Rh6 Rh 0.32882 0.32882 0.32787 1.00000
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