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CeThTi2(Mn8Cu3)2

Alexandria ALEX

Alex-ID: agm010487220 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CeThTi2(Mn8Cu3)2
Alex-ID
agm010487220
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
359.11
ų
Cell a
6.5449
Å
Cell b
6.5449
Å
Cell c
12.1547
Å
α angle
89.70
°
β angle
89.70
°
γ angle
43.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeThTi2(Mn8Cu3)2
Ce
1.00 · 3.8%
Th
1.00 · 3.8%
Ti
2.00 · 7.7%
Mn
16.00 · 61.5%
Cu
6.00 · 23.1%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
0.0799
eV/atom
Corrected total energy
-198.7415
eV
Raw total energy
-198.7415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
24.5509
Total magnetisation
5.2700
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

CeCu3 TiMn2 CeCu2 Th14Cu51 Mn

Computed at

2024-06-28 05:26:35.622007

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: agm010487220).

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 agm010487220
data_agm010487220
_cell_length_a     6.54489
_cell_length_b     6.54489
_cell_length_c     12.15468
_cell_angle_alpha  89.70265
_cell_angle_beta   89.70265
_cell_angle_gamma  43.61033
_cell_volume       359.11436
_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 0.50158 0.50158 0.50156 1.00000
  Th1 Th 0.00065 0.00065 0.00073 1.00000
  Ti1 Ti 0.68257 0.68257 0.68183 1.00000
  Ti2 Ti 0.18386 0.18386 0.18452 1.00000
  Mn1 Mn 0.61097 0.61097 0.88901 1.00000
  Mn2 Mn 0.10974 0.10974 0.39107 1.00000
  Mn3 Mn 0.89026 0.89026 0.60947 1.00000
  Mn4 Mn 0.38975 0.38975 0.11146 1.00000
  Mn5 Mn 0.11379 0.11379 0.61345 1.00000
  Mn6 Mn 0.61419 0.61419 0.11464 1.00000
  Mn7 Mn 0.38281 0.38281 0.88243 1.00000
  Mn8 Mn 0.88301 0.88301 0.38350 1.00000
  Mn9 Mn 0.75074 0.24658 0.74744 1.00000
  Mn10 Mn 0.25094 0.74639 0.24934 1.00000
  Mn11 Mn 0.24658 0.75074 0.74744 1.00000
  Mn12 Mn 0.74639 0.25094 0.24934 1.00000
  Mn13 Mn 0.49609 0.00072 0.49843 1.00000
  Mn14 Mn 0.99606 0.50054 0.99882 1.00000
  Mn15 Mn 0.00072 0.49609 0.49843 1.00000
  Mn16 Mn 0.50054 0.99606 0.99882 1.00000
  Cu1 Cu 0.32247 0.32247 0.67376 1.00000
  Cu2 Cu 0.82171 0.82171 0.17564 1.00000
  Cu3 Cu 0.17541 0.17541 0.82116 1.00000
  Cu4 Cu 0.67422 0.67422 0.32300 1.00000
  Cu5 Cu 0.82672 0.82672 0.82639 1.00000
  Cu6 Cu 0.32821 0.32821 0.32832 1.00000
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