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PmNd3Tm4

Alexandria ALEX

Alex-ID: agm006007337 · Space group: Pmna (#53)

Basic Information

Formula
PmNd3Tm4
Alex-ID
agm006007337
Elements
3
Sites
16
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
517.75
ų
Cell a
10.0794
Å
Cell b
7.1527
Å
Cell c
7.1815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd3Tm4
Tm
8.00 · 50.0%
Nd
6.00 · 37.5%
Pm
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-73.5485
eV
Raw total energy
-73.5485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
21.0404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

NdTm2 Nd PmTm2

Computed at

2023-09-30 21:02:22.586627

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: agm006007337).

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 agm006007337
data_agm006007337
_cell_length_a     10.07938
_cell_length_b     7.15268
_cell_length_c     7.18153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       517.74929
_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
  Tm1 Tm 0.00017 0.81058 0.00000 1.00000
  Tm2 Tm 0.50003 0.31056 0.00000 1.00000
  Tm3 Tm 0.74952 0.06048 0.75011 1.00000
  Tm4 Tm 0.25048 0.56048 0.74989 1.00000
  Tm5 Tm 0.49997 0.81056 0.50000 1.00000
  Tm6 Tm 0.99983 0.31058 0.50000 1.00000
  Tm7 Tm 0.25048 0.56048 0.25011 1.00000
  Tm8 Tm 0.74952 0.06048 0.24989 1.00000
  Nd1 Nd 0.00001 0.31058 0.00000 1.00000
  Nd2 Nd 0.25060 0.06072 0.74988 1.00000
  Nd3 Nd 0.74940 0.56072 0.75012 1.00000
  Nd4 Nd 0.99999 0.81058 0.50000 1.00000
  Nd5 Nd 0.74940 0.56072 0.24988 1.00000
  Nd6 Nd 0.25060 0.06072 0.25012 1.00000
  Pm1 Pm 0.49974 0.81060 0.00000 1.00000
  Pm2 Pm 0.50026 0.31060 0.50000 1.00000
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