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HEAS Data Platform · Materials Science Database

Er(MnP)3

Alexandria ALEX

Alex-ID: agm005403872 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Er(MnP)3
Alex-ID
agm005403872
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
239.58
ų
Cell a
6.2108
Å
Cell b
6.2108
Å
Cell c
6.2108
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(MnP)3
P
6.00 · 42.9%
Mn
6.00 · 42.9%
Er
2.00 · 14.3%

Energy & Stability

Energy above hull
0.5520
eV/atom
Formation energy
-0.3038
eV/atom
Corrected total energy
-100.8551
eV
Raw total energy
-100.8551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2011
Total magnetisation
11.8983
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Er2Mn12P7 MnP ErP

Computed at

2022-10-05 23:32:32

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: agm005403872).

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 agm005403872
data_agm005403872
_cell_length_a     6.21083
_cell_length_b     6.21083
_cell_length_c     6.21083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.57916
_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
  P1 P 0.00000 0.25000 0.50000 1.00000
  P2 P 0.00000 0.75000 0.50000 1.00000
  P3 P 0.50000 0.00000 0.75000 1.00000
  P4 P 0.75000 0.50000 0.00000 1.00000
  P5 P 0.50000 0.00000 0.25000 1.00000
  P6 P 0.25000 0.50000 0.00000 1.00000
  Mn1 Mn 0.25000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.25000 1.00000
  Mn3 Mn 0.50000 0.75000 0.00000 1.00000
  Mn4 Mn 0.75000 0.00000 0.50000 1.00000
  Mn5 Mn 0.00000 0.50000 0.75000 1.00000
  Mn6 Mn 0.50000 0.25000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
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