MnPSe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8695 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

MnPSe3

MP-ID

mp-8695

Elements

Sites

Density

4.3770

g/cm³

Volume

244.92

Å³

Cell a

7.8318

Cell b

7.8318

Cell c

7.8318

α Angle

48.23

β Angle

48.23

γ Angle

48.23

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.82	6.9055	28.3	(1,1,1)
23.51	3.7840	1.1	(2,1,1)
25.80	3.4528	31.9	(2,2,2)
26.87	3.3185	1.8	(2,2,1)
27.88	3.1998	2.0	(1,0,-1)
30.80	2.9033	50.0	(2,0,1)
30.80	2.9033	100.0	(2,1,0)
34.35	2.6106	1.9	(3,2,2)
38.35	2.3469	15.1	(3,1,2)
38.35	2.3469	21.8	(3,2,1)
38.35	2.3469	8.4	(1,3,2)
38.37	2.3461	1.1	(3,2,3)
38.37	2.3461	2.1	(3,3,2)
48.73	1.8686	12.4	(4,2,3)
48.73	1.8686	12.4	(4,3,2)
48.73	1.8686	12.4	(3,4,2)
49.33	1.8474	28.5	(1,1,-2)
49.33	1.8474	14.3	(2,-1,-1)
51.19	1.7846	2.8	(3,0,0)
53.05	1.7264	8.2	(4,4,4)
56.49	1.6289	3.5	(3,0,3)
56.49	1.6289	10.6	(4,1,1)
56.49	1.6289	7.1	(1,4,1)
59.29	1.5586	1.5	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.54028

eV/atom

Energy/atom

-5.55332

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8549

eV/atom

Volume/atom

24.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.040830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.8193

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.848%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3898

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

Se · 0.600

Related Tasks

Related computation task IDs (5)

aaadnewr aaadsnrv aaaekump aaaetvtx aaafsdvf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8695

Reference Citation

The crystal structure and related material properties of MnPSe3 were obtained from the Materials Project database (MP-ID: mp-8695, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_MnPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83181751
_cell_length_b   7.83181577
_cell_length_c   7.83181742
_cell_angle_alpha   48.22903535
_cell_angle_beta   48.22902317
_cell_angle_gamma   48.22902874
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPSe3
_chemical_formula_sum   'Mn2 P2 Se6'
_cell_volume   244.92095213
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.83238286  0.83238286  0.83238286  1.0
  Mn  Mn1  1  0.16761714  0.16761714  0.16761714  1.0
  P  P2  1  0.55357939  0.55357939  0.55357939  1.0
  P  P3  1  0.44642061  0.44642061  0.44642061  1.0
  Se  Se4  1  0.41514393  0.74941380  0.08893301  1.0
  Se  Se5  1  0.08893301  0.41514393  0.74941380  1.0
  Se  Se6  1  0.74941380  0.08893301  0.41514393  1.0
  Se  Se7  1  0.58485607  0.25058620  0.91106699  1.0
  Se  Se8  1  0.91106699  0.58485607  0.25058620  1.0
  Se  Se9  1  0.25058620  0.91106699  0.58485607  1.0

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