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Ce3(ThMn)2

Alexandria ALEX

Alex-ID: agm009071763 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(ThMn)2
Alex-ID
agm009071763
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.43
ų
Cell a
4.3736
Å
Cell b
5.9843
Å
Cell c
7.1245
Å
α angle
91.82
°
β angle
72.03
°
γ angle
111.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(ThMn)2
Ce
3.00 · 42.9%
Th
2.00 · 28.6%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
0.0657
eV/atom
Corrected total energy
-50.5253
eV
Raw total energy
-50.5253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
11.3375
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Ce3Th CeTh3 Mn

Computed at

2024-06-04 14:08:38.244287

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: agm009071763).

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 agm009071763
data_agm009071763
_cell_length_a     4.37362
_cell_length_b     5.98427
_cell_length_c     7.12447
_cell_angle_alpha  91.82014
_cell_angle_beta   72.03469
_cell_angle_gamma  111.42644
_cell_volume       164.42691
_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 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.82894 0.15555 0.49591 1.00000
  Ce3 Ce 0.17106 0.84445 0.50409 1.00000
  Th1 Th 0.33943 0.45937 0.78111 1.00000
  Th2 Th 0.66057 0.54063 0.21889 1.00000
  Mn1 Mn 0.98957 0.14699 0.16109 1.00000
  Mn2 Mn 0.01043 0.85301 0.83891 1.00000
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