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Pm4Nd3Tm4

Alexandria ALEX

Alex-ID: agm005698029 · Space group: Immm (#71)

Basic Information

Formula
Pm4Nd3Tm4
Alex-ID
agm005698029
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
362.27
ų
Cell a
3.6106
Å
Cell b
5.0713
Å
Cell c
20.0274
Å
α angle
97.26
°
β angle
95.18
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd3Tm4
Pm
4.00 · 36.4%
Nd
3.00 · 27.3%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-50.9816
eV
Raw total energy
-50.9816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Pm2Nd Nd PmTm2

Computed at

2023-06-29 21:31:05.675452

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: agm005698029).

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 agm005698029
data_agm005698029
_cell_length_a     3.61064
_cell_length_b     5.07135
_cell_length_c     20.02741
_cell_angle_alpha  97.25859
_cell_angle_beta   95.18243
_cell_angle_gamma  90.03326
_cell_volume       362.26592
_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 0.54639 0.54608 0.09263 1.00000
  Pm2 Pm 0.45362 0.45394 0.90735 1.00000
  Pm3 Pm 0.81685 0.81705 0.63344 1.00000
  Pm4 Pm 0.18309 0.18299 0.36657 1.00000
  Nd1 Nd 0.63716 0.63678 0.27414 1.00000
  Nd2 Nd 0.36281 0.36324 0.72585 1.00000
  Nd3 Nd 0.00001 0.00001 0.99999 1.00000
  Tm1 Tm 0.09174 0.09133 0.18320 1.00000
  Tm2 Tm 0.27193 0.27199 0.54370 1.00000
  Tm3 Tm 0.72800 0.72805 0.45633 1.00000
  Tm4 Tm 0.90826 0.90869 0.81679 1.00000
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