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Ce3(ThMn)2

Alexandria ALEX

Alex-ID: agm008784346 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce3(ThMn)2
Alex-ID
agm008784346
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.54
ų
Cell a
6.1243
Å
Cell b
6.1243
Å
Cell c
7.9578
Å
α angle
59.27
°
β angle
59.27
°
γ angle
42.13
°

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
0.0990
eV/atom
Formation energy
0.0877
eV/atom
Corrected total energy
-50.3716
eV
Raw total energy
-50.3716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
10.5913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_105_spg12

Decomposition

Ce3Th CeTh3 Mn

Computed at

2024-03-06 21:04:02.122407

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: agm008784346).

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 agm008784346
data_agm008784346
_cell_length_a     6.12433
_cell_length_b     6.12433
_cell_length_c     7.95781
_cell_angle_alpha  59.26731
_cell_angle_beta   59.26731
_cell_angle_gamma  42.13456
_cell_volume       167.54442
_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 0.50000 0.00000 1.00000
  Ce2 Ce 0.64496 0.64496 0.50142 1.00000
  Ce3 Ce 0.35504 0.35504 0.49858 1.00000
  Th1 Th 0.85511 0.85511 0.81613 1.00000
  Th2 Th 0.14489 0.14489 0.18387 1.00000
  Mn1 Mn 0.85343 0.85343 0.22653 1.00000
  Mn2 Mn 0.14657 0.14657 0.77347 1.00000
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