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TbMn5Cr12

Alexandria ALEX

Alex-ID: agm065516664 · Space group: C2/m (#12)

Basic Information

Formula
TbMn5Cr12
Alex-ID
agm065516664
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.14
ų
Cell a
4.0761
Å
Cell b
4.8126
Å
Cell c
12.5330
Å
α angle
80.00
°
β angle
80.60
°
γ angle
64.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMn5Cr12
Tb
1.00 · 5.6%
Mn
5.00 · 27.8%
Cr
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
0.2007
eV/atom
Corrected total energy
-162.3486
eV
Raw total energy
-162.3486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
20.5484
Total magnetisation
3.4328
μB

Additional Information

Prototype ID

AB5C12_18_spg12

Decomposition

MnCr15 Tb Mn

Computed at

2024-10-22 05:09:33.227190

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: agm065516664).

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 agm065516664
data_agm065516664
_cell_length_a     4.07607
_cell_length_b     4.81264
_cell_length_c     12.53297
_cell_angle_alpha  79.99688
_cell_angle_beta   80.60359
_cell_angle_gamma  64.89916
_cell_volume       218.14360
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.66677 0.16805 0.49837 1.00000
  Mn3 Mn 0.33323 0.83195 0.50163 1.00000
  Mn4 Mn 0.67717 0.64764 0.99967 1.00000
  Mn5 Mn 0.32283 0.35236 0.00033 1.00000
  Cr1 Cr 0.11360 0.11415 0.65889 1.00000
  Cr2 Cr 0.88640 0.88585 0.34111 1.00000
  Cr3 Cr 0.88797 0.40457 0.81898 1.00000
  Cr4 Cr 0.11203 0.59543 0.18102 1.00000
  Cr5 Cr 0.56049 0.06004 0.81859 1.00000
  Cr6 Cr 0.76767 0.28416 0.18117 1.00000
  Cr7 Cr 0.23233 0.71584 0.81883 1.00000
  Cr8 Cr 0.43951 0.93996 0.18141 1.00000
  Cr9 Cr 0.21939 0.22184 0.33967 1.00000
  Cr10 Cr 0.55405 0.55230 0.33958 1.00000
  Cr11 Cr 0.44595 0.44770 0.66042 1.00000
  Cr12 Cr 0.78061 0.77816 0.66033 1.00000
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