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PmNdTm4

Alexandria ALEX

Alex-ID: agm005750193 · Space group: Pmmm (#47)

Basic Information

Formula
PmNdTm4
Alex-ID
agm005750193
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
188.82
ų
Cell a
3.5549
Å
Cell b
12.7521
Å
Cell c
13.6952
Å
α angle
158.62
°
β angle
59.10
°
γ angle
123.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdTm4
Pm
1.00 · 16.7%
Nd
1.00 · 16.7%
Tm
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-27.2768
eV
Raw total energy
-27.2768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
7.8162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3115_spg47

Decomposition

NdTm2 PmTm2

Computed at

2023-08-05 02:35:44.337158

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: agm005750193).

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 agm005750193
data_agm005750193
_cell_length_a     3.55487
_cell_length_b     12.75211
_cell_length_c     13.69517
_cell_angle_alpha  158.61821
_cell_angle_beta   59.10328
_cell_angle_gamma  123.46309
_cell_volume       188.82477
_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 0.99996 0.99997 0.99999 1.00000
  Nd1 Nd 0.50001 1.00000 0.49999 1.00000
  Tm1 Tm 0.83621 0.66763 0.50000 1.00000
  Tm2 Tm 0.16373 0.33232 0.49997 1.00000
  Tm3 Tm 0.33709 0.66886 0.00010 1.00000
  Tm4 Tm 0.66293 0.33113 0.99988 1.00000
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