Navigation

HEAS Data Platform · Materials Science Database

Pr2Tm5V4

Alexandria ALEX

Alex-ID: agm011878469 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Tm5V4
Alex-ID
agm011878469
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.03
ų
Cell a
10.3118
Å
Cell b
10.3118
Å
Cell c
8.2148
Å
α angle
74.74
°
β angle
74.74
°
γ angle
19.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm5V4
Pr
2.00 · 18.2%
Tm
5.00 · 45.5%
V
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3320
eV/atom
Formation energy
0.3309
eV/atom
Corrected total energy
-64.7599
eV
Raw total energy
-64.7599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
16.1510
Total magnetisation
1.7313
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

PrTm15 PrTm2 V

Computed at

2024-07-14 07:42:15.346090

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: agm011878469).

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 agm011878469
data_agm011878469
_cell_length_a     10.31179
_cell_length_b     10.31179
_cell_length_c     8.21481
_cell_angle_alpha  74.74194
_cell_angle_beta   74.74194
_cell_angle_gamma  18.99686
_cell_volume       274.03180
_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 0.43382 0.43382 0.44340 1.00000
  Pr2 Pr 0.56618 0.56618 0.55660 1.00000
  Tm1 Tm 0.85094 0.85094 0.16794 1.00000
  Tm2 Tm 0.14906 0.14906 0.83206 1.00000
  Tm3 Tm 0.78757 0.78757 0.64184 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.21243 0.21243 0.35816 1.00000
  V1 V 0.29864 0.29864 0.92906 1.00000
  V2 V 0.90117 0.90117 0.80526 1.00000
  V3 V 0.70136 0.70136 0.07094 1.00000
  V4 V 0.09883 0.09883 0.19474 1.00000
Get direct link