Pm6Tm3Mg

Alexandria ALEX

Alex-ID: agm005991899 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Pm6Tm3Mg

Alex-ID

agm005991899

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

653.16

Å³

Cell a

3.5395

Cell b

7.3365

Cell c

29.0080

α angle

89.06

β angle

96.60

γ angle

61.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm6Tm3Mg

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

Energy & Stability

Energy above hull

0.1030

eV/atom

Formation energy

0.0785

eV/atom

Corrected total energy

-85.4562

Raw total energy

-85.4562

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0042

DOS at Fermi level

29.7444

Total magnetisation

0.0007

μB

Additional Information

Prototype ID

AB3C6_1348_spg10

Decomposition

PmTm2 Pm PmMg

Computed at

2023-09-17 22:24:02

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: agm005991899).

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 agm005991899
data_agm005991899
_cell_length_a     3.53951
_cell_length_b     7.33652
_cell_length_c     29.00797
_cell_angle_alpha  89.05916
_cell_angle_beta   96.59950
_cell_angle_gamma  61.14938
_cell_volume       653.16201
_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 0.07721 0.77397 0.89731 1.00000
  Pm2 Pm 0.36950 0.71641 0.60404 1.00000
  Pm3 Pm 0.37857 0.35270 0.20184 1.00000
  Pm4 Pm 0.62143 0.64730 0.79816 1.00000
  Pm5 Pm 0.63050 0.28359 0.39596 1.00000
  Pm6 Pm 0.92279 0.22603 0.10269 1.00000
  Pm7 Pm 0.64484 0.77427 0.40772 1.00000
  Pm8 Pm 0.89410 0.72296 0.09399 1.00000
  Pm9 Pm 0.16758 0.00789 0.69871 1.00000
  Pm10 Pm 0.83242 0.99211 0.30129 1.00000
  Pm11 Pm 0.10590 0.27704 0.90601 1.00000
  Pm12 Pm 0.35516 0.22573 0.59228 1.00000
  Tm1 Tm 0.63125 0.14587 0.80079 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.36875 0.85413 0.19921 1.00000
  Tm4 Tm 0.82426 0.50088 0.30022 1.00000
  Tm5 Tm 0.00000 0.00000 0.50000 1.00000
  Tm6 Tm 0.17574 0.49912 0.69978 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000

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