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CaLa2(PmSm)2

Alexandria ALEX

Alex-ID: agm004555804 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CaLa2(PmSm)2
Alex-ID
agm004555804
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.11
ų
Cell a
5.2696
Å
Cell b
6.4240
Å
Cell c
8.2249
Å
α angle
97.78
°
β angle
90.00
°
γ angle
114.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2(PmSm)2
Ca
1.00 · 14.3%
La
2.00 · 28.6%
Pm
2.00 · 28.6%
Sm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
0.0532
eV/atom
Corrected total energy
-30.4329
eV
Raw total energy
-30.4329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
11.5805
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_140_spg12

Decomposition

La3PmSm4 Ca LaPm PmSm2

Computed at

2022-06-22 00:29:10.539880

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: agm004555804).

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 agm004555804
data_agm004555804
_cell_length_a     5.26956
_cell_length_b     6.42398
_cell_length_c     8.22485
_cell_angle_alpha  97.78279
_cell_angle_beta   90.00000
_cell_angle_gamma  114.21412
_cell_volume       251.11351
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.14473 0.28945 0.43295 1.00000
  La2 La 0.85527 0.71055 0.56705 1.00000
  Pm1 Pm 0.71667 0.43335 0.14476 1.00000
  Pm2 Pm 0.28333 0.56665 0.85524 1.00000
  Sm1 Sm 0.57545 0.15091 0.70760 1.00000
  Sm2 Sm 0.42455 0.84909 0.29240 1.00000
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