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Pm(Tm2C)4

Alexandria ALEX

Alex-ID: agm097985653 · Space group: Cm (#8)

Basic Information

Formula
Pm(Tm2C)4
Alex-ID
agm097985653
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
290.52
ų
Cell a
3.5696
Å
Cell b
10.2392
Å
Cell c
9.3602
Å
α angle
60.32
°
β angle
79.02
°
γ angle
80.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Tm2C)4
Pm
1.00 · 7.7%
Tm
8.00 · 61.5%
C
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.2159
eV/atom
Corrected total energy
-80.2244
eV
Raw total energy
-80.2244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1258_spg8

Decomposition

Tm2C Pm

Computed at

2025-06-07 10:16:39

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: agm097985653).

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 agm097985653
data_agm097985653
_cell_length_a     3.56962
_cell_length_b     10.23919
_cell_length_c     9.36021
_cell_angle_alpha  60.31950
_cell_angle_beta   79.02006
_cell_angle_gamma  79.99675
_cell_volume       290.52239
_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 0.59527 0.93776 0.02553 1.00000
  Tm1 Tm 0.32003 0.25954 0.25433 1.00000
  Tm2 Tm 0.79876 0.58055 0.97643 1.00000
  Tm3 Tm 0.45508 0.58523 0.65850 1.00000
  Tm4 Tm 0.63541 0.25684 0.62508 1.00000
  Tm5 Tm 0.92258 0.91316 0.39577 1.00000
  Tm6 Tm 0.12112 0.57761 0.33489 1.00000
  Tm7 Tm 0.97635 0.27538 0.92505 1.00000
  Tm8 Tm 0.26969 0.91060 0.70482 1.00000
  C1 C 0.12214 0.08142 0.82866 1.00000
  C2 C 0.38044 0.42206 0.97035 1.00000
  C3 C 0.05092 0.43455 0.61616 1.00000
  C4 C 0.85221 0.76531 0.68443 1.00000
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