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ThMn3Cr2

Alexandria ALEX

Alex-ID: agm031576816 · Space group: Cmmm (#65)

Basic Information

Formula
ThMn3Cr2
Alex-ID
agm031576816
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
94.72
ų
Cell a
5.3232
Å
Cell b
5.3232
Å
Cell c
4.0259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMn3Cr2
Th
1.00 · 16.7%
Mn
3.00 · 50.0%
Cr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1771
eV/atom
Formation energy
0.1712
eV/atom
Corrected total energy
-53.1504
eV
Raw total energy
-53.1504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
6.7058
Total magnetisation
4.4891
μB

Additional Information

Prototype ID

AB2C3_130_spg191

Decomposition

MnCr15 Th Mn

Computed at

2024-09-13 13:14:50.091671

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: agm031576816).

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 agm031576816
data_agm031576816
_cell_length_a     5.32324
_cell_length_b     5.32324
_cell_length_c     4.02594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.87611
_cell_volume       94.71653
_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
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.18634 0.81366 0.00000 1.00000
  Mn2 Mn 0.81366 0.18634 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
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