Navigation

HEAS Data Platform · Materials Science Database

Ce3Mn7Mo2

Alexandria ALEX

Alex-ID: agm101797698 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Mn7Mo2
Alex-ID
agm101797698
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.76
ų
Cell a
8.6342
Å
Cell b
8.6342
Å
Cell c
8.6342
Å
α angle
35.58
°
β angle
35.58
°
γ angle
35.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Mn7Mo2
Ce
3.00 · 25.0%
Mn
7.00 · 58.3%
Mo
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1448
eV/atom
Formation energy
0.1124
eV/atom
Corrected total energy
-102.3020
eV
Raw total energy
-102.3020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0298
Total magnetisation
7.6441
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Mn2Mo Ce Mn

Computed at

2025-05-17 02:20:27

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: agm101797698).

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 agm101797698
data_agm101797698
_cell_length_a     8.63415
_cell_length_b     8.63415
_cell_length_c     8.63415
_cell_angle_alpha  35.58075
_cell_angle_beta   35.58075
_cell_angle_gamma  35.58075
_cell_volume       194.76382
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.85912 0.85912 0.85912 1.00000
  Ce3 Ce 0.14088 0.14088 0.14088 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.41408 0.41408 0.91395 1.00000
  Mn3 Mn 0.91395 0.41408 0.41408 1.00000
  Mn4 Mn 0.41408 0.91395 0.41408 1.00000
  Mn5 Mn 0.58592 0.58592 0.08605 1.00000
  Mn6 Mn 0.58592 0.08605 0.58592 1.00000
  Mn7 Mn 0.08605 0.58592 0.58592 1.00000
  Mo1 Mo 0.66720 0.66720 0.66720 1.00000
  Mo2 Mo 0.33280 0.33280 0.33280 1.00000
Get direct link