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Pm4Nd5Tm4

Alexandria ALEX

Alex-ID: agm005721082 · Space group: I4/m (#87)

Basic Information

Formula
Pm4Nd5Tm4
Alex-ID
agm005721082
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
433.35
ų
Cell a
5.0953
Å
Cell b
9.5676
Å
Cell c
9.5676
Å
α angle
85.93
°
β angle
74.56
°
γ angle
74.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd5Tm4
Pm
4.00 · 30.8%
Nd
5.00 · 38.5%
Tm
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-60.4905
eV
Raw total energy
-60.4905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4707
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A4B4C5_12_spg87

Decomposition

Pm2Nd Nd PmTm2

Computed at

2023-07-01 00:12:40.365557

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: agm005721082).

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 agm005721082
data_agm005721082
_cell_length_a     5.09534
_cell_length_b     9.56756
_cell_length_c     9.56755
_cell_angle_alpha  85.93406
_cell_angle_beta   74.55684
_cell_angle_gamma  74.55685
_cell_volume       433.34593
_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 0.92326 0.46000 0.69348 1.00000
  Pm2 Pm 0.61674 0.30652 0.46000 1.00000
  Pm3 Pm 0.07674 0.54000 0.30652 1.00000
  Pm4 Pm 0.38326 0.69348 0.54000 1.00000
  Nd1 Nd 0.69225 0.84810 0.76741 1.00000
  Nd2 Nd 0.30775 0.15190 0.23259 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.54034 0.76741 0.15190 1.00000
  Nd5 Nd 0.45966 0.23259 0.84810 1.00000
  Tm1 Tm 0.76783 0.38696 0.07738 1.00000
  Tm2 Tm 0.23217 0.61304 0.92262 1.00000
  Tm3 Tm 0.84521 0.92262 0.38696 1.00000
  Tm4 Tm 0.15479 0.07738 0.61304 1.00000
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