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Ce3Zr2Mn3

Alexandria ALEX

Alex-ID: agm009039983 · Space group: Immm (#71)

Basic Information

Formula
Ce3Zr2Mn3
Alex-ID
agm009039983
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
160.87
ų
Cell a
9.8598
Å
Cell b
9.8598
Å
Cell c
9.8598
Å
α angle
160.86
°
β angle
149.17
°
γ angle
36.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Zr2Mn3
Ce
3.00 · 37.5%
Zr
2.00 · 25.0%
Mn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3165
eV/atom
Formation energy
0.2156
eV/atom
Corrected total energy
-60.6819
eV
Raw total energy
-60.6819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
10.5017
Total magnetisation
1.3303
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Ce ZrMn2 Zr

Computed at

2024-07-10 19:04:09.968539

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: agm009039983).

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 agm009039983
data_agm009039983
_cell_length_a     9.85984
_cell_length_b     9.85984
_cell_length_c     9.85984
_cell_angle_alpha  160.86191
_cell_angle_beta   149.17275
_cell_angle_gamma  36.53942
_cell_volume       160.86563
_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 0.38356 0.38356 0.00000 1.00000
  Ce2 Ce 0.61644 0.61644 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.77362 0.27362 0.50000 1.00000
  Zr2 Zr 0.22638 0.72638 0.50000 1.00000
  Mn1 Mn 0.88789 0.88789 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.11211 0.11211 0.00000 1.00000
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