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Ca2Pm2Nd2Mg

Alexandria ALEX

Alex-ID: agm018891444 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Pm2Nd2Mg
Alex-ID
agm018891444
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
245.23
ų
Cell a
3.7268
Å
Cell b
3.7268
Å
Cell c
17.8504
Å
α angle
84.03
°
β angle
95.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pm2Nd2Mg
Ca
2.00 · 28.6%
Pm
2.00 · 28.6%
Nd
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.0055
eV/atom
Corrected total energy
-24.6830
eV
Raw total energy
-24.6830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
9.5710
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Pm2Nd PmNdMg2 Ca Nd

Computed at

2025-06-24 19:10:51

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: agm018891444).

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 agm018891444
data_agm018891444
_cell_length_a     3.72683
_cell_length_b     3.72683
_cell_length_c     17.85038
_cell_angle_alpha  84.02511
_cell_angle_beta   95.97489
_cell_angle_gamma  89.99844
_cell_volume       245.22682
_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 0.79162 0.20838 0.08309 1.00000
  Ca2 Ca 0.20838 0.79162 0.91691 1.00000
  Pm1 Pm 0.93940 0.06060 0.37849 1.00000
  Pm2 Pm 0.06060 0.93940 0.62151 1.00000
  Nd1 Nd 0.63034 0.36966 0.76009 1.00000
  Nd2 Nd 0.36966 0.63034 0.23991 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
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