SrTcN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-989586 · Space group: C222_1 (#20)

Materials Project API

Basic Information

Formula

SrTcN3

MP-ID

mp-989586

Elements

Sites

Density

4.9318

g/cm³

Volume

153.29

Å³

Cell a

6.6955

Cell b

6.6955

Cell c

5.7196

α Angle

90.00

β Angle

90.00

γ Angle

143.28

Space Group

C222_1

Point Group

222

Crystal System

Orthorhombic

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
13.94	6.3548	4.0	(1,-1,0)
20.90	4.2513	4.4	(1,-1,1)
22.21	4.0028	6.1	(1,0,0)
27.19	3.2795	75.7	(1,0,1)
28.08	3.1774	30.6	(2,-2,0)
29.89	2.9889	15.3	(2,-1,0)
31.28	2.8598	48.9	(0,0,2)
32.23	2.7776	6.8	(2,-2,1)
33.84	2.6490	100.0	(2,-1,1)
41.48	2.1771	3.0	(3,-2,0)
42.53	2.1256	28.2	(2,-2,2)
42.68	2.1183	1.1	(3,-3,0)
42.89	2.1087	18.0	(1,1,0)
43.81	2.0663	4.3	(2,-1,2)
44.53	2.0347	5.4	(3,-2,1)
45.31	2.0014	1.8	(2,0,0)
45.67	1.9864	3.5	(3,-3,1)
52.05	1.7570	12.7	(3,-1,0)
52.85	1.7323	5.7	(3,-2,2)
53.22	1.7213	12.2	(1,0,3)
53.86	1.7022	2.6	(3,-3,2)
54.03	1.6972	14.6	(1,1,2)
54.65	1.6795	7.7	(3,-1,1)
55.07	1.6677	5.6	(4,-3,0)

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Energy Properties

Formation Energy/atom

-0.56455

eV/atom

Energy/atom

-14.26386

eV/atom

Energy above Hull

0.0199

eV/atom

Uncorrected Energy

-7.7470

eV/atom

Volume/atom

15.33

Å³

c/a Ratio

0.8543

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

85.068

GPa

G_VRH

22.858

GPa

Young's Modulus E

62.937

GPa

Poisson Ratio ν

0.377

Pugh Ratio K/G

3.722

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

3.410

Lame λ

69.829

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.428%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8463

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.481

Family

Interstitial Alloy

Matrix Element

N · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.4100

Homogeneous Poisson ν

0.3770

Debye Temperature

511.2

Sound Velocity

2,429.3

m/s

Homogeneity

0.3770

Related Tasks

Related computation task IDs (5)

aaadofrb aaadvtnl aaaefnrk aaaepzab aaafbfpu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989586

Reference Citation

The crystal structure and related material properties of SrTcN3 were obtained from the Materials Project database (MP-ID: mp-989586, 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_SrTcN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69554467
_cell_length_b   6.69554467
_cell_length_c   5.71963600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.28496455
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTcN3
_chemical_formula_sum   'Sr2 Tc2 N6'
_cell_volume   153.29286265
_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
  Sr  Sr0  1  0.63122900  0.36877100  0.75000000  1.0
  Sr  Sr1  1  0.36877100  0.63122900  0.25000000  1.0
  Tc  Tc2  1  0.09474900  0.90525100  0.25000000  1.0
  Tc  Tc3  1  0.90525100  0.09474900  0.75000000  1.0
  N  N4  1  0.15355700  0.54534000  0.75434600  1.0
  N  N5  1  0.04415300  0.04415300  0.00000000  1.0
  N  N6  1  0.54534000  0.15355700  0.24565400  1.0
  N  N7  1  0.45466000  0.84644300  0.74565400  1.0
  N  N8  1  0.95584700  0.95584700  0.50000000  1.0
  N  N9  1  0.84644300  0.45466000  0.25434600  1.0

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