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ErMgPa2N5

Alexandria ALEX

Alex-ID: agm005163463 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ErMgPa2N5
Alex-ID
agm005163463
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
262.62
ų
Cell a
3.5046
Å
Cell b
7.0347
Å
Cell c
10.9991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMgPa2N5
Er
2.00 · 11.1%
Mg
2.00 · 11.1%
Pa
4.00 · 22.2%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1717
eV/atom
Formation energy
-1.5888
eV/atom
Corrected total energy
-158.4320
eV
Raw total energy
-158.4320
eV

Electronic Structure

Indirect band gap
1.0739
eV
Direct band gap
1.1520
eV
DOS at Fermi level
-0.0055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Mg2PaN3 Pa2N3 ErN Pa7N12

Computed at

2023-01-16 20:59:46.860280

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: agm005163463).

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 agm005163463
data_agm005163463
_cell_length_a     3.50462
_cell_length_b     7.03468
_cell_length_c     10.99905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.42400
_cell_volume       262.62154
_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
  Er1 Er 0.78089 0.56178 0.48505 1.00000
  Er2 Er 0.21911 0.43822 0.98505 1.00000
  Mg1 Mg 0.50597 0.01194 0.98545 1.00000
  Mg2 Mg 0.49403 0.98806 0.48545 1.00000
  Pa1 Pa 0.87636 0.75271 0.74197 1.00000
  Pa2 Pa 0.13230 0.26461 0.69867 1.00000
  Pa3 Pa 0.12364 0.24729 0.24197 1.00000
  Pa4 Pa 0.86770 0.73539 0.19867 1.00000
  N1 N 0.36910 0.73820 0.07645 1.00000
  N2 N 0.70588 0.41175 0.83407 1.00000
  N3 N 0.47063 0.94126 0.79507 1.00000
  N4 N 0.28677 0.57354 0.64688 1.00000
  N5 N 0.93889 0.87778 0.56037 1.00000
  N6 N 0.63090 0.26180 0.57645 1.00000
  N7 N 0.29412 0.58825 0.33407 1.00000
  N8 N 0.52937 0.05874 0.29507 1.00000
  N9 N 0.71323 0.42646 0.14688 1.00000
  N10 N 0.06111 0.12222 0.06037 1.00000
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