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AcPm(NdTm2)2

Alexandria ALEX

Alex-ID: agm004866468 · Space group: C2/m (#12)

Basic Information

Formula
AcPm(NdTm2)2
Alex-ID
agm004866468
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
531.14
ų
Cell a
7.2470
Å
Cell b
12.3980
Å
Cell c
12.3923
Å
α angle
145.99
°
β angle
106.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm(NdTm2)2
Ac
2.00 · 12.5%
Pm
2.00 · 12.5%
Nd
4.00 · 25.0%
Tm
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
0.0323
eV/atom
Corrected total energy
-72.0628
eV
Raw total energy
-72.0628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
17.9835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_446_spg12

Decomposition

PmTm2 Ac Nd NdTm2

Computed at

2023-02-07 23:41:15.010016

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: agm004866468).

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 agm004866468
data_agm004866468
_cell_length_a     7.24704
_cell_length_b     12.39797
_cell_length_c     12.39228
_cell_angle_alpha  145.99049
_cell_angle_beta   106.97827
_cell_angle_gamma  90.00238
_cell_volume       531.14340
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.99999 0.00000 1.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.25353 0.75398 0.00358 1.00000
  Tm2 Tm 0.74613 0.24654 0.49621 1.00000
  Tm3 Tm 0.25387 0.75345 0.50379 1.00000
  Tm4 Tm 0.74648 0.24602 0.99642 1.00000
  Tm5 Tm 0.74822 0.75183 0.99959 1.00000
  Tm6 Tm 0.74826 0.75167 0.50019 1.00000
  Tm7 Tm 0.25174 0.24834 0.49981 1.00000
  Tm8 Tm 0.25177 0.24817 0.00041 1.00000
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