Navigation

HEAS Data Platform · Materials Science Database

Pr2Tm5H2

Alexandria ALEX

Alex-ID: agm007147227 · Space group: P1 (#1)

Basic Information

Formula
Pr2Tm5H2
Alex-ID
agm007147227
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
454.12
ų
Cell a
6.7219
Å
Cell b
8.4667
Å
Cell c
9.2332
Å
α angle
66.03
°
β angle
72.10
°
γ angle
77.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm5H2
Pr
4.00 · 22.2%
Tm
10.00 · 55.6%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.1896
eV/atom
Corrected total energy
-80.2224
eV
Raw total energy
-80.2224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
20.2612
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_2120_spg1

Decomposition

PrTm2 TmH2

Computed at

2024-07-09 15:54:45.668579

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: agm007147227).

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 agm007147227
data_agm007147227
_cell_length_a     6.72190
_cell_length_b     8.46667
_cell_length_c     9.23320
_cell_angle_alpha  66.03272
_cell_angle_beta   72.10462
_cell_angle_gamma  77.20911
_cell_volume       454.11502
_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 0.19702 0.02564 0.93504 1.00000
  Pr2 Pr 0.57074 0.54818 0.52416 1.00000
  Pr3 Pr 0.99942 0.26651 0.38177 1.00000
  Pr4 Pr 0.62217 0.73827 0.78746 1.00000
  Tm1 Tm 0.44335 0.98393 0.23971 1.00000
  Tm2 Tm 0.85631 0.69834 0.09494 1.00000
  Tm3 Tm 0.05245 0.45396 0.64641 1.00000
  Tm4 Tm 0.72340 0.12190 0.80956 1.00000
  Tm5 Tm 0.33291 0.59717 0.21881 1.00000
  Tm6 Tm 0.28581 0.40539 0.95267 1.00000
  Tm7 Tm 0.47732 0.16937 0.50053 1.00000
  Tm8 Tm 0.91802 0.88666 0.36038 1.00000
  Tm9 Tm 0.76237 0.30987 0.07116 1.00000
  Tm10 Tm 0.14860 0.83889 0.66756 1.00000
  H1 H 0.09958 0.14929 0.65534 1.00000
  H2 H 0.07650 0.79583 0.16329 1.00000
  H3 H 0.55878 0.71968 0.26144 1.00000
  H4 H 0.37527 0.29113 0.72978 1.00000
Get direct link