NiAgSe2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018020 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

NiAgSe2

MP-ID

mp-1018020

Elements

Sites

Density

6.7806

g/cm³

Volume

79.46

Å³

Cell a

3.6413

Cell b

3.6413

Cell c

7.2326

α Angle

75.42

β Angle

75.42

γ Angle

60.00

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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
12.79	6.9203	12.2	(0,0,1)
25.75	3.4602	10.4	(0,0,2)
28.63	3.1177	19.7	(1,1,1)
28.63	3.1177	39.4	(1,0,0)
29.61	3.0173	23.5	(1,1,0)
29.61	3.0173	47.1	(1,0,1)
33.24	2.6950	32.2	(1,1,2)
35.75	2.5113	24.9	(1,1,-1)
39.05	2.3068	13.2	(0,0,3)
41.81	2.1605	100.0	(1,1,3)
45.25	2.0038	29.8	(1,1,-2)
50.10	1.8207	45.7	(2,1,1)
50.10	1.8207	22.9	(1,-1,0)
51.93	1.7607	1.3	(2,1,0)
52.79	1.7340	1.4	(1,0,-3)
52.92	1.7301	3.0	(0,0,4)
56.85	1.6195	14.2	(1,1,-3)
57.17	1.6112	4.1	(2,1,3)
57.17	1.6112	2.0	(1,-1,2)
58.73	1.5722	2.4	(2,2,1)
58.73	1.5722	4.7	(2,0,1)
59.28	1.5589	3.2	(2,2,2)
59.28	1.5589	6.3	(2,0,0)
61.46	1.5087	1.7	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.37279

eV/atom

Energy/atom

-4.27651

eV/atom

Energy above Hull

0.0895

eV/atom

Uncorrected Energy

-4.0405

eV/atom

Volume/atom

19.87

Å³

c/a Ratio

1.9863

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1048

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001320

μB/Å³

Elastic Properties

K_VRH

77.260

GPa

G_VRH

19.075

GPa

Young's Modulus E

52.874

GPa

Poisson Ratio ν

0.386

Pugh Ratio K/G

4.050

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.524

Lame λ

64.543

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.4395

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.512%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3151

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.449

Family

Se-rich Multi-Component

Matrix Element

Se · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5240

Homogeneous Poisson ν

0.3860

Debye Temperature

260.1

Sound Velocity

1,895.0

m/s

Homogeneity

0.3860

Related Tasks

Related computation task IDs (5)

aaadmiaw aaadsopi aaaeuopn aaafaqxr aaafxhxx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018020

Reference Citation

The crystal structure and related material properties of NiAgSe2 were obtained from the Materials Project database (MP-ID: mp-1018020, 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

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Raw CIF Data

# generated using pymatgen
data_NiAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64129847
_cell_length_b   3.64129847
_cell_length_c   7.23260333
_cell_angle_alpha   75.42020397
_cell_angle_beta   75.42020397
_cell_angle_gamma   59.99999147
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAgSe2
_chemical_formula_sum   'Ni1 Ag1 Se2'
_cell_volume   79.46382986
_cell_formula_units_Z   1
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
  Ni  Ni0  1  0.99714100  0.99714100  0.00857700  1.0
  Ag  Ag1  1  0.14892800  0.14892800  0.55321600  1.0
  Se  Se2  1  0.27231900  0.27231900  0.18304300  1.0
  Se  Se3  1  0.72561200  0.72561200  0.82316400  1.0

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