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AcPmNdTm2

Alexandria ALEX

Alex-ID: agm005000306 · Space group: Cmcm (#63)

Basic Information

Formula
AcPmNdTm2
Alex-ID
agm005000306
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
369.62
ų
Cell a
6.4385
Å
Cell b
6.5677
Å
Cell c
9.3373
Å
α angle
110.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPmNdTm2
Ac
2.00 · 20.0%
Pm
2.00 · 20.0%
Nd
2.00 · 20.0%
Tm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3622
eV/atom
Formation energy
0.3573
eV/atom
Corrected total energy
-41.5755
eV
Raw total energy
-41.5755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
16.5148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1542_spg63

Decomposition

PmTm2 Ac Nd

Computed at

2022-07-04 16:29:17.733190

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: agm005000306).

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 agm005000306
data_agm005000306
_cell_length_a     6.43848
_cell_length_b     6.56771
_cell_length_c     9.33735
_cell_angle_alpha  110.59073
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.61561
_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 0.25000 0.65631 0.31263 1.00000
  Ac2 Ac 0.75000 0.34369 0.68737 1.00000
  Pm1 Pm 0.75000 0.78118 0.56236 1.00000
  Pm2 Pm 0.25000 0.21882 0.43764 1.00000
  Nd1 Nd 0.25000 0.84789 0.69578 1.00000
  Nd2 Nd 0.75000 0.15211 0.30422 1.00000
  Tm1 Tm 0.50000 0.24316 0.00000 1.00000
  Tm2 Tm 0.00000 0.75684 1.00000 1.00000
  Tm3 Tm 0.50000 0.75684 1.00000 1.00000
  Tm4 Tm 0.00000 0.24316 0.00000 1.00000
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