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Pm2TiGe2

Alexandria ALEX

Alex-ID: agm003397264 · Space group: P2_1/c (#14)

Basic Information

Formula
Pm2TiGe2
Alex-ID
agm003397264
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
501.44
ų
Cell a
7.4024
Å
Cell b
8.0144
Å
Cell c
8.6489
Å
α angle
90.00
°
β angle
102.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2TiGe2
Pm
8.00 · 40.0%
Ti
4.00 · 20.0%
Ge
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1360
eV/atom
Formation energy
-0.6334
eV/atom
Corrected total energy
-119.1915
eV
Raw total energy
-119.1915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
14.2762
Total magnetisation
2.7349
μB

Additional Information

Prototype ID

AB2C2_1209_spg14

Decomposition

PmTiGe Pm4Ge3 Ti5Ge3

Computed at

2022-02-19 20:09:51.454322

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: agm003397264).

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 agm003397264
data_agm003397264
_cell_length_a     7.40241
_cell_length_b     8.01436
_cell_length_c     8.64893
_cell_angle_alpha  90.00000
_cell_angle_beta   102.24183
_cell_angle_gamma  90.00000
_cell_volume       501.43544
_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
  Pm1 Pm 0.53164 0.27188 0.09451 1.00000
  Pm2 Pm 0.03164 0.22812 0.09451 1.00000
  Pm3 Pm 0.96836 0.77188 0.90549 1.00000
  Pm4 Pm 0.46836 0.72812 0.90549 1.00000
  Pm5 Pm 0.90965 0.62735 0.30575 1.00000
  Pm6 Pm 0.40965 0.87265 0.30575 1.00000
  Pm7 Pm 0.59035 0.12735 0.69425 1.00000
  Pm8 Pm 0.09035 0.37265 0.69425 1.00000
  Ti1 Ti 0.37083 0.43238 0.38357 1.00000
  Ti2 Ti 0.62917 0.56762 0.61643 1.00000
  Ti3 Ti 0.87083 0.06762 0.38357 1.00000
  Ti4 Ti 0.12917 0.93238 0.61643 1.00000
  Ge1 Ge 0.74606 0.94754 0.10561 1.00000
  Ge2 Ge 0.24606 0.55246 0.10561 1.00000
  Ge3 Ge 0.75394 0.44754 0.89439 1.00000
  Ge4 Ge 0.25394 0.05246 0.89439 1.00000
  Ge5 Ge 0.72223 0.33967 0.44296 1.00000
  Ge6 Ge 0.22223 0.16033 0.44296 1.00000
  Ge7 Ge 0.77777 0.83967 0.55704 1.00000
  Ge8 Ge 0.27777 0.66033 0.55704 1.00000
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