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Ca(LaPm)3

Alexandria ALEX

Alex-ID: agm005877008 · Space group: P-1 (#2)

Basic Information

Formula
Ca(LaPm)3
Alex-ID
agm005877008
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
529.25
ų
Cell a
9.1341
Å
Cell b
8.7707
Å
Cell c
9.2830
Å
α angle
61.53
°
β angle
58.36
°
γ angle
61.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(LaPm)3
Ca
2.00 · 14.3%
La
6.00 · 42.9%
Pm
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
0.1383
eV/atom
Corrected total energy
-60.1359
eV
Raw total energy
-60.1359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
19.4425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_693_spg2

Decomposition

LaPm Ca

Computed at

2023-08-04 22:24:50.250136

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: agm005877008).

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 agm005877008
data_agm005877008
_cell_length_a     9.13408
_cell_length_b     8.77066
_cell_length_c     9.28302
_cell_angle_alpha  61.52760
_cell_angle_beta   58.36034
_cell_angle_gamma  61.20659
_cell_volume       529.24838
_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
  Ca1 Ca 0.62398 0.58590 0.03555 1.00000
  Ca2 Ca 0.37602 0.41410 0.96445 1.00000
  La1 La 0.24797 0.36222 0.45031 1.00000
  La2 La 0.93564 0.24788 0.35400 1.00000
  La3 La 0.42365 0.92997 0.27647 1.00000
  La4 La 0.57635 0.07003 0.72353 1.00000
  La5 La 0.06436 0.75212 0.64600 1.00000
  La6 La 0.75203 0.63778 0.54969 1.00000
  Pm1 Pm 0.29375 0.90236 0.75186 1.00000
  Pm2 Pm 0.87011 0.15977 0.78495 1.00000
  Pm3 Pm 0.07909 0.27619 0.91686 1.00000
  Pm4 Pm 0.92091 0.72381 0.08314 1.00000
  Pm5 Pm 0.12989 0.84023 0.21505 1.00000
  Pm6 Pm 0.70625 0.09764 0.24814 1.00000
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