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NaCaPm

Alexandria ALEX

Alex-ID: agm005704470 · Space group: R3m (#160)

Basic Information

Formula
NaCaPm
Alex-ID
agm005704470
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
226.07
ų
Cell a
3.7646
Å
Cell b
3.7642
Å
Cell c
18.5436
Å
α angle
95.85
°
β angle
89.99
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaPm
Na
2.00 · 33.3%
Ca
2.00 · 33.3%
Pm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
0.0450
eV/atom
Corrected total energy
-15.8737
eV
Raw total energy
-15.8737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0726
eV
DOS at Fermi level
5.8832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_671_spg8

Decomposition

Na Ca Pm

Computed at

2023-06-17 22:06:24.897676

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: agm005704470).

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 agm005704470
data_agm005704470
_cell_length_a     3.76462
_cell_length_b     3.76422
_cell_length_c     18.54360
_cell_angle_alpha  95.85144
_cell_angle_beta   89.99080
_cell_angle_gamma  119.96579
_cell_volume       226.07232
_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
  Na1 Na 0.07558 0.22132 0.34249 1.00000
  Na2 Na 0.46939 0.00618 0.51046 1.00000
  Ca1 Ca 0.18812 0.45339 0.68115 1.00000
  Ca2 Ca 0.68348 0.44440 0.17081 1.00000
  Pm1 Pm 0.90966 0.89726 0.84841 1.00000
  Pm2 Pm 0.29511 0.66796 0.00242 1.00000
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