Pm5(Nd3Mg)2

Alexandria ALEX

Alex-ID: agm005658316 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Pm5(Nd3Mg)2

Alex-ID

agm005658316

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

885.93

Å³

Cell a

3.5862

Cell b

10.6816

Cell c

23.1277

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm5(Nd3Mg)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.1540

eV/atom

Formation energy

0.1173

eV/atom

Corrected total energy

-108.1038

Raw total energy

-108.1038

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0023

DOS at Fermi level

40.4692

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_76_spg55

Decomposition

PmNdMg2 Pm2Nd Nd

Computed at

2023-06-20 03:33:22.456988

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: agm005658316).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005658316
data_agm005658316
_cell_length_a     3.58616
_cell_length_b     10.68157
_cell_length_c     23.12774
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       885.92700
_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 0.33287 0.49447 1.00000
  Pm2 Pm 0.50000 0.66713 0.50553 1.00000
  Pm3 Pm 0.50000 0.83287 0.00553 1.00000
  Pm4 Pm 0.50000 0.16713 0.99447 1.00000
  Pm5 Pm 0.50000 0.58349 0.25135 1.00000
  Pm6 Pm 0.50000 0.41651 0.74865 1.00000
  Pm7 Pm 0.50000 0.08349 0.24865 1.00000
  Pm8 Pm 0.50000 0.91651 0.75135 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.14728 0.38216 1.00000
  Nd2 Nd 0.00000 0.85272 0.61784 1.00000
  Nd3 Nd 0.00000 0.64728 0.11784 1.00000
  Nd4 Nd 0.00000 0.35272 0.88216 1.00000
  Nd5 Nd 0.50000 0.33265 0.13418 1.00000
  Nd6 Nd 0.50000 0.66735 0.86582 1.00000
  Nd7 Nd 0.50000 0.83265 0.36582 1.00000
  Nd8 Nd 0.50000 0.16735 0.63418 1.00000
  Nd9 Nd 0.00000 0.51790 0.38666 1.00000
  Nd10 Nd 0.00000 0.48210 0.61334 1.00000
  Nd11 Nd 0.00000 0.01790 0.11334 1.00000
  Nd12 Nd 0.00000 0.98210 0.88666 1.00000
  Mg1 Mg 0.00000 0.33359 0.26106 1.00000
  Mg2 Mg 0.00000 0.66641 0.73894 1.00000
  Mg3 Mg 0.00000 0.83359 0.23894 1.00000
  Mg4 Mg 0.00000 0.16641 0.76106 1.00000

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