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ZrMnP

Alexandria ALEX

Alex-ID: agm005683785 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrMnP
Alex-ID
agm005683785
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
265.33
ų
Cell a
3.6407
Å
Cell b
6.4960
Å
Cell c
11.2191
Å
α angle
90.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMnP
Zr
6.00 · 33.3%
Mn
6.00 · 33.3%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-1.0111
eV/atom
Corrected total energy
-156.9647
eV
Raw total energy
-156.9647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
8.8531
Total magnetisation
11.2171
μB

Additional Information

Prototype ID

ABC_9347_spg11

Decomposition

ZrMnP

Computed at

2023-06-18 06:19:24.467221

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: agm005683785).

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 agm005683785
data_agm005683785
_cell_length_a     3.64071
_cell_length_b     6.49596
_cell_length_c     11.21914
_cell_angle_alpha  90.07877
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.33106
_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
  Zr1 Zr 0.75000 0.52912 0.38026 1.00000
  Zr2 Zr 0.25000 0.97130 0.71338 1.00000
  Zr3 Zr 0.75000 0.02870 0.28662 1.00000
  Zr4 Zr 0.75000 0.64902 0.08333 1.00000
  Zr5 Zr 0.25000 0.47088 0.61974 1.00000
  Zr6 Zr 0.25000 0.35098 0.91667 1.00000
  Mn1 Mn 0.25000 0.99620 0.08458 1.00000
  Mn2 Mn 0.25000 0.86293 0.46036 1.00000
  Mn3 Mn 0.75000 0.64282 0.79726 1.00000
  Mn4 Mn 0.75000 0.13707 0.53964 1.00000
  Mn5 Mn 0.25000 0.35718 0.20274 1.00000
  Mn6 Mn 0.75000 0.00380 0.91542 1.00000
  P1 P 0.25000 0.76716 0.91931 1.00000
  P2 P 0.75000 0.26676 0.74978 1.00000
  P3 P 0.75000 0.76879 0.58260 1.00000
  P4 P 0.75000 0.23284 0.08069 1.00000
  P5 P 0.25000 0.23121 0.41740 1.00000
  P6 P 0.25000 0.73324 0.25022 1.00000
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