Mn(SbP)2
Alexandria ALEXAlex-ID: agm006227724 · Space group: Pnma (#62)
Basic Information
Formula
Mn(SbP)2
Alex-ID
agm006227724
Elements
3
Sites
60
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,213.31
ų
Cell a
6.8359
Å
Cell b
11.7735
Å
Cell c
15.0753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn(SbP)2
Mn
12.00 · 20.0%
P
24.00 · 40.0%
Sb
24.00 · 40.0%
Energy & Stability
Energy above hull
0.4015
eV/atom
Formation energy
0.1194
eV/atom
Corrected total energy
-331.6455
eV
Raw total energy
-331.6455
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
33.6885
Total magnetisation
18.2710
μB
Additional Information
Prototype ID
AB2C2_1294_spg62
Decomposition
MnP4 Sb MnP
Computed at
2024-10-21 08:22:09
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: agm006227724).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006227724
data_agm006227724
_cell_length_a 6.83594
_cell_length_b 11.77355
_cell_length_c 15.07529
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1213.30883
_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
Mn1 Mn 0.76628 0.43167 0.33561 1.00000
Mn2 Mn 0.26628 0.56833 0.16439 1.00000
Mn3 Mn 0.23372 0.93167 0.66439 1.00000
Mn4 Mn 0.73372 0.06833 0.83561 1.00000
Mn5 Mn 0.23372 0.56833 0.66439 1.00000
Mn6 Mn 0.73372 0.43167 0.83561 1.00000
Mn7 Mn 0.76628 0.06833 0.33561 1.00000
Mn8 Mn 0.26628 0.93167 0.16439 1.00000
Mn9 Mn 0.90618 0.25000 0.45175 1.00000
Mn10 Mn 0.40618 0.75000 0.04825 1.00000
Mn11 Mn 0.09382 0.75000 0.54825 1.00000
Mn12 Mn 0.59382 0.25000 0.95175 1.00000
P1 P 0.21149 0.25000 0.53473 1.00000
P2 P 0.71149 0.75000 0.96527 1.00000
P3 P 0.78851 0.75000 0.46527 1.00000
P4 P 0.28851 0.25000 0.03473 1.00000
P5 P 0.74435 0.41768 0.48822 1.00000
P6 P 0.24435 0.58232 0.01178 1.00000
P7 P 0.25565 0.91768 0.51178 1.00000
P8 P 0.75565 0.08232 0.98822 1.00000
P9 P 0.25565 0.58232 0.51178 1.00000
P10 P 0.75565 0.41768 0.98822 1.00000
P11 P 0.74435 0.08232 0.48822 1.00000
P12 P 0.24435 0.91768 0.01178 1.00000
P13 P 0.62574 0.25000 0.79244 1.00000
P14 P 0.12574 0.75000 0.70756 1.00000
P15 P 0.37426 0.75000 0.20756 1.00000
P16 P 0.87426 0.25000 0.29244 1.00000
P17 P 0.99520 0.44179 0.72598 1.00000
P18 P 0.49520 0.55821 0.77402 1.00000
P19 P 0.00480 0.94179 0.27402 1.00000
P20 P 0.50480 0.05821 0.22598 1.00000
P21 P 0.00480 0.55821 0.27402 1.00000
P22 P 0.50480 0.44179 0.22598 1.00000
P23 P 0.99520 0.05821 0.72598 1.00000
P24 P 0.49520 0.94179 0.77402 1.00000
Sb1 Sb 0.90647 0.25000 0.63766 1.00000
Sb2 Sb 0.40647 0.75000 0.86234 1.00000
Sb3 Sb 0.09353 0.75000 0.36234 1.00000
Sb4 Sb 0.59353 0.25000 0.13766 1.00000
Sb5 Sb 0.44674 0.39243 0.61564 1.00000
Sb6 Sb 0.94674 0.60757 0.88436 1.00000
Sb7 Sb 0.55326 0.89243 0.38436 1.00000
Sb8 Sb 0.05326 0.10757 0.11564 1.00000
Sb9 Sb 0.55326 0.60757 0.38436 1.00000
Sb10 Sb 0.05326 0.39243 0.11564 1.00000
Sb11 Sb 0.44674 0.10757 0.61564 1.00000
Sb12 Sb 0.94674 0.89243 0.88436 1.00000
Sb13 Sb 0.15302 0.42159 0.39230 1.00000
Sb14 Sb 0.65302 0.57841 0.10770 1.00000
Sb15 Sb 0.84698 0.92159 0.60770 1.00000
Sb16 Sb 0.34698 0.07841 0.89230 1.00000
Sb17 Sb 0.84698 0.57841 0.60770 1.00000
Sb18 Sb 0.34698 0.42159 0.89230 1.00000
Sb19 Sb 0.15302 0.07841 0.39230 1.00000
Sb20 Sb 0.65302 0.92159 0.10770 1.00000
Sb21 Sb 0.53018 0.25000 0.37559 1.00000
Sb22 Sb 0.03018 0.75000 0.12441 1.00000
Sb23 Sb 0.46982 0.75000 0.62441 1.00000
Sb24 Sb 0.96982 0.25000 0.87559 1.00000
