Navigation

HEAS Data Platform · Materials Science Database

Pm2NdHo5Tm

Alexandria ALEX

Alex-ID: agm005147943 · Space group: I4/mcm (#140)

Basic Information

Formula
Pm2NdHo5Tm
Alex-ID
agm005147943
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
584.47
ų
Cell a
8.7288
Å
Cell b
8.7288
Å
Cell c
9.8459
Å
α angle
116.31
°
β angle
116.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdHo5Tm
Pm
4.00 · 22.2%
Nd
2.00 · 11.1%
Ho
10.00 · 55.6%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2798
eV/atom
Formation energy
0.2732
eV/atom
Corrected total energy
-78.3574
eV
Raw total energy
-78.3574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1332
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pm2Ho7 PmNdHo4 HoTm5 Pm3NdHo4

Computed at

2023-01-16 13:45:05.379179

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: agm005147943).

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 agm005147943
data_agm005147943
_cell_length_a     8.72879
_cell_length_b     8.72879
_cell_length_c     9.84587
_cell_angle_alpha  116.31279
_cell_angle_beta   116.31279
_cell_angle_gamma  90.00000
_cell_volume       584.47205
_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 0.11616 0.38384 0.00000 1.00000
  Pm2 Pm 0.61616 0.11616 1.00000 1.00000
  Pm3 Pm 0.38384 0.88384 0.00000 1.00000
  Pm4 Pm 0.88384 0.61616 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Ho1 Ho 0.92758 0.42758 0.27467 1.00000
  Ho2 Ho 0.65291 0.15291 0.72533 1.00000
  Ho3 Ho 0.07242 0.57242 0.72533 1.00000
  Ho4 Ho 0.15291 0.07242 0.72533 1.00000
  Ho5 Ho 0.57242 0.65291 0.72533 1.00000
  Ho6 Ho 0.84709 0.92758 0.27467 1.00000
  Ho7 Ho 0.42758 0.34709 0.27467 1.00000
  Ho8 Ho 0.34709 0.84709 0.27467 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
Get direct link