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AcPrNd5Tm2

Alexandria ALEX

Alex-ID: agm005165646 · Space group: Cmc2_1 (#36)

Basic Information

Formula
AcPrNd5Tm2
Alex-ID
agm005165646
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
654.13
ų
Cell a
5.6279
Å
Cell b
12.4228
Å
Cell c
9.6059
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrNd5Tm2
Ac
2.00 · 11.1%
Pr
2.00 · 11.1%
Nd
10.00 · 55.6%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
0.1493
eV/atom
Corrected total energy
-80.7073
eV
Raw total energy
-80.7073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
21.8571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_269_spg36

Decomposition

PrNd2 Ac Nd NdTm2

Computed at

2023-01-19 13:54:33.381913

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: agm005165646).

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 agm005165646
data_agm005165646
_cell_length_a     5.62786
_cell_length_b     12.42283
_cell_length_c     9.60595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.09186
_cell_volume       654.13392
_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 0.60269 0.20539 0.92397 1.00000
  Ac2 Ac 0.39731 0.79461 0.42397 1.00000
  Pr1 Pr 0.76729 0.53459 0.53216 1.00000
  Pr2 Pr 0.23271 0.46541 0.03216 1.00000
  Nd1 Nd 0.39602 0.79204 0.03385 1.00000
  Nd2 Nd 0.74064 0.48129 0.85316 1.00000
  Nd3 Nd 0.47473 0.94946 0.75358 1.00000
  Nd4 Nd 0.31290 0.62580 0.72830 1.00000
  Nd5 Nd 0.00700 0.01400 0.53642 1.00000
  Nd6 Nd 0.60398 0.20796 0.53385 1.00000
  Nd7 Nd 0.25936 0.51871 0.35316 1.00000
  Nd8 Nd 0.52527 0.05054 0.25358 1.00000
  Nd9 Nd 0.68710 0.37420 0.22830 1.00000
  Nd10 Nd 0.99300 0.98600 0.03642 1.00000
  Tm1 Tm 0.88816 0.77631 0.79535 1.00000
  Tm2 Tm 0.17267 0.34534 0.66718 1.00000
  Tm3 Tm 0.11184 0.22369 0.29535 1.00000
  Tm4 Tm 0.82733 0.65466 0.16718 1.00000
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