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ErTm(NpP2)2

Alexandria ALEX

Alex-ID: agm048484292 · Space group: Imma (#74)

Basic Information

Formula
ErTm(NpP2)2
Alex-ID
agm048484292
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
349.66
ų
Cell a
7.9081
Å
Cell b
7.9081
Å
Cell c
7.9081
Å
α angle
120.03
°
β angle
119.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm(NpP2)2
Er
2.00 · 12.5%
Tm
2.00 · 12.5%
Np
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.2329
eV/atom
Corrected total energy
-132.8373
eV
Raw total energy
-132.8373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
34.9195
Total magnetisation
14.6684
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

ErNp3P4 ErTm3P4

Computed at

2025-03-09 05:03:42

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: agm048484292).

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 agm048484292
data_agm048484292
_cell_length_a     7.90807
_cell_length_b     7.90807
_cell_length_c     7.90807
_cell_angle_alpha  120.02540
_cell_angle_beta   119.98995
_cell_angle_gamma  89.98672
_cell_volume       349.66057
_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 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.00000 1.00000
  Np3 Np 0.50000 0.00000 0.50000 1.00000
  Np4 Np 0.00000 0.00000 0.00000 1.00000
  P1 P 0.75298 0.75066 0.00233 1.00000
  P2 P 0.24833 0.75066 0.49767 1.00000
  P3 P 0.75167 0.24934 0.50233 1.00000
  P4 P 0.24702 0.24934 0.99767 1.00000
  P5 P 0.24890 0.24757 0.49868 1.00000
  P6 P 0.24890 0.75022 0.00132 1.00000
  P7 P 0.75111 0.24978 0.99868 1.00000
  P8 P 0.75111 0.75243 0.50132 1.00000
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