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CaTb(MnSi)4

Alexandria ALEX

Alex-ID: agm021973002 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaTb(MnSi)4
Alex-ID
agm021973002
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
159.89
ų
Cell a
3.9206
Å
Cell b
3.9206
Å
Cell c
10.4019
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb(MnSi)4
Ca
1.00 · 10.0%
Tb
1.00 · 10.0%
Mn
4.00 · 40.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.5116
eV/atom
Corrected total energy
-70.1205
eV
Raw total energy
-70.1205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5936
Total magnetisation
7.6261
μB

Additional Information

Prototype ID

ABC4D4_3_spg123

Decomposition

Mn3Si Ca5Si3 Tb(MnSi)2 MnSi

Computed at

2025-01-19 07:21:07

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: agm021973002).

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 agm021973002
data_agm021973002
_cell_length_a     3.92058
_cell_length_b     3.92058
_cell_length_c     10.40192
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.88735
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.25245 1.00000
  Mn2 Mn 0.50000 0.00000 0.74755 1.00000
  Mn3 Mn 0.50000 0.00000 0.25245 1.00000
  Mn4 Mn 0.00000 0.50000 0.74755 1.00000
  Si1 Si 0.50000 0.50000 0.12323 1.00000
  Si2 Si 0.00000 0.00000 0.62049 1.00000
  Si3 Si 0.00000 0.00000 0.37951 1.00000
  Si4 Si 0.50000 0.50000 0.87677 1.00000
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