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ErMn5P3

Alexandria ALEX

Alex-ID: agm012495572 · Space group: P2_1/m (#11)

Basic Information

Formula
ErMn5P3
Alex-ID
agm012495572
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
233.27
ų
Cell a
3.6152
Å
Cell b
6.9737
Å
Cell c
9.4086
Å
α angle
79.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMn5P3
Er
2.00 · 11.1%
Mn
10.00 · 55.6%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.7318
eV/atom
Corrected total energy
-146.4530
eV
Raw total energy
-146.4530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
11.2344
Total magnetisation
17.4753
μB

Additional Information

Prototype ID

AB3C5_88_spg11

Decomposition

ErMn5P3

Computed at

2024-09-25 01:54:08.168815

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: agm012495572).

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 agm012495572
data_agm012495572
_cell_length_a     3.61525
_cell_length_b     6.97373
_cell_length_c     9.40861
_cell_angle_alpha  79.54834
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.27167
_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 0.75000 0.19260 0.21880 1.00000
  Er2 Er 0.25000 0.80740 0.78120 1.00000
  Mn1 Mn 0.75000 0.46094 0.91204 1.00000
  Mn2 Mn 0.25000 0.53906 0.08796 1.00000
  Mn3 Mn 0.75000 0.08314 0.90771 1.00000
  Mn4 Mn 0.25000 0.91686 0.09229 1.00000
  Mn5 Mn 0.75000 0.38095 0.48956 1.00000
  Mn6 Mn 0.25000 0.61905 0.51044 1.00000
  Mn7 Mn 0.75000 0.86871 0.50571 1.00000
  Mn8 Mn 0.25000 0.13129 0.49429 1.00000
  Mn9 Mn 0.75000 0.69062 0.26786 1.00000
  Mn10 Mn 0.25000 0.30938 0.73214 1.00000
  P1 P 0.75000 0.74841 0.01266 1.00000
  P2 P 0.25000 0.25159 0.98734 1.00000
  P3 P 0.75000 0.56538 0.66789 1.00000
  P4 P 0.25000 0.43462 0.33211 1.00000
  P5 P 0.75000 0.10009 0.65792 1.00000
  P6 P 0.25000 0.89991 0.34208 1.00000
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