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YTm2(MnGe)6

Alexandria ALEX

Alex-ID: agm020439072 · Space group: I4/mmm (#139)

Basic Information

Formula
YTm2(MnGe)6
Alex-ID
agm020439072
Elements
4
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
248.49
ų
Cell a
16.3980
Å
Cell b
16.3980
Å
Cell c
16.3980
Å
α angle
166.27
°
β angle
166.27
°
γ angle
19.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm2(MnGe)6
Y
1.00 · 6.7%
Tm
2.00 · 13.3%
Mn
6.00 · 40.0%
Ge
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.4668
eV/atom
Corrected total energy
-105.1290
eV
Raw total energy
-105.1290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.6273
Total magnetisation
11.7533
μB

Additional Information

Prototype ID

AB2C6D6_22_spg139

Decomposition

Tm(MnGe)2 Y(MnGe)2

Computed at

2025-01-26 08:29:15

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: agm020439072).

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 agm020439072
data_agm020439072
_cell_length_a     16.39805
_cell_length_b     16.39805
_cell_length_c     16.39805
_cell_angle_alpha  166.26659
_cell_angle_beta   166.26659
_cell_angle_gamma  19.46905
_cell_volume       248.49024
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33295 0.33295 0.00000 1.00000
  Tm2 Tm 0.66705 0.66705 0.00000 1.00000
  Mn1 Mn 0.91590 0.41590 0.50000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Mn3 Mn 0.58410 0.08410 0.50000 1.00000
  Mn4 Mn 0.41590 0.91590 0.50000 1.00000
  Mn5 Mn 0.75000 0.25000 0.50000 1.00000
  Mn6 Mn 0.08410 0.58410 0.50000 1.00000
  Ge1 Ge 0.45992 0.45992 0.00000 1.00000
  Ge2 Ge 0.79368 0.79368 0.00000 1.00000
  Ge3 Ge 0.12779 0.12779 0.00000 1.00000
  Ge4 Ge 0.87221 0.87221 0.00000 1.00000
  Ge5 Ge 0.20632 0.20632 0.00000 1.00000
  Ge6 Ge 0.54008 0.54008 0.00000 1.00000
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