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MnAgP2

Alexandria ALEX

Alex-ID: agm003798643 · Space group: Immm (#71)

Basic Information

Formula
MnAgP2
Alex-ID
agm003798643
Elements
3
Sites
4
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
62.34
ų
Cell a
4.8553
Å
Cell b
4.8553
Å
Cell c
4.8553
Å
α angle
138.35
°
β angle
123.13
°
γ angle
72.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAgP2
Ag
1.00 · 25.0%
Mn
1.00 · 25.0%
P
2.00 · 50.0%

Energy & Stability

Energy above hull
0.6850
eV/atom
Formation energy
0.3324
eV/atom
Corrected total energy
-21.5109
eV
Raw total energy
-21.5109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
2.0062
Total magnetisation
3.0446
μB

Additional Information

Prototype ID

ABC2_21_spg71

Decomposition

MnP4 Ag MnP

Computed at

2023-03-16 03:11:23.716148

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: agm003798643).

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 agm003798643
data_agm003798643
_cell_length_a     4.85529
_cell_length_b     4.85529
_cell_length_c     4.85529
_cell_angle_alpha  138.35157
_cell_angle_beta   123.12651
_cell_angle_gamma  72.91883
_cell_volume       62.33506
_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
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  P1 P 0.03074 0.03074 0.00000 1.00000
  P2 P 0.46926 0.46926 1.00000 1.00000
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