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LaPm2TmMg

Alexandria ALEX

Alex-ID: agm005014560 · Space group: P2_1/m (#11)

Basic Information

Formula
LaPm2TmMg
Alex-ID
agm005014560
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
319.86
ų
Cell a
5.6835
Å
Cell b
6.3110
Å
Cell c
9.5366
Å
α angle
69.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm2TmMg
La
2.00 · 20.0%
Pm
4.00 · 40.0%
Tm
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-40.8113
eV
Raw total energy
-40.8113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
14.3436
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

PmTm2 LaPmMg2 LaPm Pm

Computed at

2022-08-04 12:16:23.229269

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: agm005014560).

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 agm005014560
data_agm005014560
_cell_length_a     5.68354
_cell_length_b     6.31104
_cell_length_c     9.53663
_cell_angle_alpha  69.23916
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.85851
_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
  La1 La 0.75000 0.34777 0.61375 1.00000
  La2 La 0.25000 0.65223 0.38625 1.00000
  Pm1 Pm 0.75000 0.73664 0.80735 1.00000
  Pm2 Pm 0.25000 0.26336 0.19265 1.00000
  Pm3 Pm 0.25000 0.01642 0.60751 1.00000
  Pm4 Pm 0.75000 0.98358 0.39249 1.00000
  Tm1 Tm 0.25000 0.85037 0.99988 1.00000
  Tm2 Tm 0.75000 0.14963 0.00012 1.00000
  Mg1 Mg 0.75000 0.58061 0.19138 1.00000
  Mg2 Mg 0.25000 0.41939 0.80862 1.00000
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