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Pm2PrTmMg

Alexandria ALEX

Alex-ID: agm005014596 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pm2PrTmMg
Alex-ID
agm005014596
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
318.15
ų
Cell a
5.6826
Å
Cell b
6.2498
Å
Cell c
9.5302
Å
α angle
70.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrTmMg
Pm
4.00 · 40.0%
Pr
2.00 · 20.0%
Tm
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
0.0196
eV/atom
Corrected total energy
-40.5061
eV
Raw total energy
-40.5061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
13.4083
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

Pm2Pr PmTm2 PmPrMg2

Computed at

2022-07-04 14:27:16.944999

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: agm005014596).

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 agm005014596
data_agm005014596
_cell_length_a     5.68261
_cell_length_b     6.24980
_cell_length_c     9.53018
_cell_angle_alpha  70.04830
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.15136
_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 0.75000 0.74326 0.80285 1.00000
  Pm2 Pm 0.25000 0.25674 0.19715 1.00000
  Pm3 Pm 0.25000 0.01483 0.60834 1.00000
  Pm4 Pm 0.75000 0.98517 0.39166 1.00000
  Pr1 Pr 0.75000 0.35078 0.61275 1.00000
  Pr2 Pr 0.25000 0.64922 0.38725 1.00000
  Tm1 Tm 0.25000 0.84192 0.00134 1.00000
  Tm2 Tm 0.75000 0.15808 0.99866 1.00000
  Mg1 Mg 0.75000 0.58308 0.19059 1.00000
  Mg2 Mg 0.25000 0.41692 0.80941 1.00000
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