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PrTmTi2(Mn8Fe3)2

Alexandria ALEX

Alex-ID: agm010569732 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
PrTmTi2(Mn8Fe3)2
Alex-ID
agm010569732
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
336.24
ų
Cell a
6.3915
Å
Cell b
6.3915
Å
Cell c
11.8533
Å
α angle
89.45
°
β angle
89.45
°
γ angle
43.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTmTi2(Mn8Fe3)2
Pr
1.00 · 3.8%
Tm
1.00 · 3.8%
Ti
2.00 · 7.7%
Mn
16.00 · 61.5%
Fe
6.00 · 23.1%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
0.0152
eV/atom
Corrected total energy
-222.1396
eV
Raw total energy
-222.1396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.9507
Total magnetisation
8.0453
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

TiFe2 TmFe2 Pr Mn

Computed at

2024-06-02 03:24:42.825451

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: agm010569732).

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 agm010569732
data_agm010569732
_cell_length_a     6.39146
_cell_length_b     6.39146
_cell_length_c     11.85333
_cell_angle_alpha  89.44997
_cell_angle_beta   89.44997
_cell_angle_gamma  43.98187
_cell_volume       336.23748
_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
  Pr1 Pr 0.50025 0.50025 0.49989 1.00000
  Tm1 Tm 0.99921 0.99921 0.00058 1.00000
  Ti1 Ti 0.68787 0.68787 0.30916 1.00000
  Ti2 Ti 0.18793 0.18793 0.81502 1.00000
  Mn1 Mn 0.61002 0.61002 0.10892 1.00000
  Mn2 Mn 0.11251 0.11251 0.61315 1.00000
  Mn3 Mn 0.88822 0.88822 0.38588 1.00000
  Mn4 Mn 0.38971 0.38971 0.89160 1.00000
  Mn5 Mn 0.11524 0.11524 0.38306 1.00000
  Mn6 Mn 0.61267 0.61267 0.88895 1.00000
  Mn7 Mn 0.38194 0.38194 0.11611 1.00000
  Mn8 Mn 0.88008 0.88008 0.62192 1.00000
  Mn9 Mn 0.24247 0.74912 0.24380 1.00000
  Mn10 Mn 0.74495 0.24750 0.75269 1.00000
  Mn11 Mn 0.74912 0.24247 0.24380 1.00000
  Mn12 Mn 0.24750 0.74495 0.75269 1.00000
  Mn13 Mn 0.00395 0.50032 0.50363 1.00000
  Mn14 Mn 0.50414 0.99872 0.00435 1.00000
  Mn15 Mn 0.50032 0.00395 0.50363 1.00000
  Mn16 Mn 0.99872 0.50414 0.00435 1.00000
  Fe1 Fe 0.31573 0.31573 0.31778 1.00000
  Fe2 Fe 0.81844 0.81844 0.82530 1.00000
  Fe3 Fe 0.17655 0.17655 0.17969 1.00000
  Fe4 Fe 0.68008 0.68008 0.68628 1.00000
  Fe5 Fe 0.82642 0.82642 0.17124 1.00000
  Fe6 Fe 0.32593 0.32593 0.67655 1.00000
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