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AcPm2NdTm4

Alexandria ALEX

Alex-ID: agm004866469 · Space group: Imma (#74)

Basic Information

Formula
AcPm2NdTm4
Alex-ID
agm004866469
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
552.66
ų
Cell a
9.6260
Å
Cell b
9.6260
Å
Cell c
11.9578
Å
α angle
128.40
°
β angle
128.40
°
γ angle
88.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm2NdTm4
Ac
2.00 · 12.5%
Pm
4.00 · 25.0%
Nd
2.00 · 12.5%
Tm
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4381
eV/atom
Formation energy
0.4320
eV/atom
Corrected total energy
-65.6242
eV
Raw total energy
-65.6242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
37.9091
Total magnetisation
0.1166
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

PmTm2 Ac Nd

Computed at

2023-01-27 11:19:44.372394

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: agm004866469).

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 agm004866469
data_agm004866469
_cell_length_a     9.62603
_cell_length_b     9.62602
_cell_length_c     11.95781
_cell_angle_alpha  128.39733
_cell_angle_beta   128.39742
_cell_angle_gamma  88.43383
_cell_volume       552.65532
_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
  Ac1 Ac 0.00000 0.50000 0.00001 1.00000
  Ac2 Ac 1.00000 0.50000 0.49999 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 1.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.99999 0.00000 1.00000 1.00000
  Tm1 Tm 0.26336 0.76157 0.01244 1.00000
  Tm2 Tm 0.73842 0.23665 0.48756 1.00000
  Tm3 Tm 0.26157 0.76335 0.51244 1.00000
  Tm4 Tm 0.73666 0.23843 0.98756 1.00000
  Tm5 Tm 0.74098 0.75739 0.00022 1.00000
  Tm6 Tm 0.74261 0.75902 0.49978 1.00000
  Tm7 Tm 0.25739 0.24099 0.50022 1.00000
  Tm8 Tm 0.25902 0.24261 0.99978 1.00000
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