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Ca2Tm5Mn2

Alexandria ALEX

Alex-ID: agm009571682 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Tm5Mn2
Alex-ID
agm009571682
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.51
ų
Cell a
3.8448
Å
Cell b
8.6260
Å
Cell c
8.8322
Å
α angle
114.00
°
β angle
90.00
°
γ angle
102.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tm5Mn2
Ca
2.00 · 22.2%
Tm
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1525
eV/atom
Formation energy
0.1489
eV/atom
Corrected total energy
-43.3610
eV
Raw total energy
-43.3610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
13.4630
Total magnetisation
2.9674
μB

Additional Information

Prototype ID

A2B2C5_366_spg12

Decomposition

Tm2Mn17 Ca Tm

Computed at

2024-03-20 13:41:01

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: agm009571682).

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 agm009571682
data_agm009571682
_cell_length_a     3.84483
_cell_length_b     8.62597
_cell_length_c     8.83217
_cell_angle_alpha  113.99710
_cell_angle_beta   90.00031
_cell_angle_gamma  102.88326
_cell_volume       259.51168
_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 0.37274 0.74542 0.62601 1.00000
  Ca2 Ca 0.62726 0.25458 0.37399 1.00000
  Tm1 Tm 0.07849 0.15733 0.70421 1.00000
  Tm2 Tm 0.92151 0.84267 0.29579 1.00000
  Tm3 Tm 0.76665 0.53320 0.85861 1.00000
  Tm4 Tm 0.23335 0.46680 0.14139 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.38713 0.77376 0.05227 1.00000
  Mn2 Mn 0.61287 0.22624 0.94773 1.00000
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