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Pm2Nd7Tm

Alexandria ALEX

Alex-ID: agm003509840 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2Nd7Tm
Alex-ID
agm003509840
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
411.69
ų
Cell a
5.4826
Å
Cell b
9.6213
Å
Cell c
9.6213
Å
α angle
125.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd7Tm
Pm
2.00 · 20.0%
Nd
7.00 · 70.0%
Tm
1.00 · 10.0%

Energy & Stability

Energy above hull
0.6274
eV/atom
Formation energy
0.6255
eV/atom
Corrected total energy
-41.1247
eV
Raw total energy
-41.1247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
15.5897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

Pm2Nd Nd PmTm2

Computed at

2022-03-13 05:39:39.968338

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: agm003509840).

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 agm003509840
data_agm003509840
_cell_length_a     5.48256
_cell_length_b     9.62125
_cell_length_c     9.62128
_cell_angle_alpha  125.78672
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       411.69445
_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 0.50000 0.70550 0.29450 1.00000
  Pm2 Pm 0.50000 0.29450 0.70550 1.00000
  Nd1 Nd 0.00000 0.78966 0.21034 1.00000
  Nd2 Nd 0.00000 0.21034 0.78966 1.00000
  Nd3 Nd 0.50000 0.07151 0.28958 1.00000
  Nd4 Nd 0.50000 0.92849 0.71042 1.00000
  Nd5 Nd 0.50000 0.28958 0.07151 1.00000
  Nd6 Nd 0.50000 0.71042 0.92849 1.00000
  Nd7 Nd 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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