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La2Pm3Ho7

Alexandria ALEX

Alex-ID: agm005608128 · Space group: P2/m (#10)

Basic Information

Formula
La2Pm3Ho7
Alex-ID
agm005608128
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
396.96
ų
Cell a
3.5443
Å
Cell b
6.3884
Å
Cell c
18.0869
Å
α angle
75.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm3Ho7
La
2.00 · 16.7%
Pm
3.00 · 25.0%
Ho
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
0.0897
eV/atom
Corrected total energy
-55.0794
eV
Raw total energy
-55.0794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
18.5516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Pm2Ho7 LaPm LaHo2

Computed at

2023-06-13 09:37:43.468704

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: agm005608128).

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 agm005608128
data_agm005608128
_cell_length_a     3.54427
_cell_length_b     6.38844
_cell_length_c     18.08689
_cell_angle_alpha  75.76537
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.95678
_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 0.50000 0.61900 0.32661 1.00000
  La2 La 0.50000 0.38100 0.67339 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.11451 0.34153 1.00000
  Pm3 Pm 0.00000 0.88549 0.65847 1.00000
  Ho1 Ho 0.50000 0.24485 0.49956 1.00000
  Ho2 Ho 0.50000 0.75515 0.50044 1.00000
  Ho3 Ho 0.00000 0.56362 0.16207 1.00000
  Ho4 Ho 0.00000 0.00000 0.00000 1.00000
  Ho5 Ho 0.00000 0.43638 0.83793 1.00000
  Ho6 Ho 0.50000 0.93711 0.83600 1.00000
  Ho7 Ho 0.50000 0.06289 0.16400 1.00000
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