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LuMnP

Alexandria ALEX

Alex-ID: agm002233192 · Space group: Pnma (#62)

Basic Information

Formula
LuMnP
Alex-ID
agm002233192
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
189.94
ų
Cell a
3.7514
Å
Cell b
6.5997
Å
Cell c
7.6717
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuMnP
P
4.00 · 33.3%
Lu
4.00 · 33.3%
Mn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1521
eV/atom
Formation energy
-0.9060
eV/atom
Corrected total energy
-87.2738
eV
Raw total energy
-87.2738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
9.9846
Total magnetisation
7.9399
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

Mn LuP

Computed at

2018-07-21 22:04:11

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: agm002233192).

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 agm002233192
data_agm002233192
_cell_length_a     3.75139
_cell_length_b     6.59966
_cell_length_c     7.67172
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.93569
_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 0.25000 0.77496 0.12216 1.00000
  P2 P 0.25000 0.27496 0.37784 1.00000
  P3 P 0.75000 0.22504 0.87784 1.00000
  P4 P 0.75000 0.72504 0.62216 1.00000
  Lu1 Lu 0.75000 0.47068 0.17651 1.00000
  Lu2 Lu 0.25000 0.02932 0.67651 1.00000
  Lu3 Lu 0.75000 0.97068 0.32349 1.00000
  Lu4 Lu 0.25000 0.52932 0.82349 1.00000
  Mn1 Mn 0.25000 0.63380 0.44575 1.00000
  Mn2 Mn 0.25000 0.13380 0.05425 1.00000
  Mn3 Mn 0.75000 0.86620 0.94575 1.00000
  Mn4 Mn 0.75000 0.36620 0.55425 1.00000
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