SrTcN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989546 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

SrTcN3

MP-ID

mp-989546

Elements

Sites

Density

4.9299

g/cm³

Volume

153.35

Å³

Cell a

6.6538

Cell b

6.6538

Cell c

5.7690

α Angle

90.00

β Angle

90.00

γ Angle

143.10

Space Group

Cmcm

Point Group

mmm

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
14.03	6.3118	4.4	(1,-1,0)
20.86	4.2583	4.2	(1,-1,1)
22.25	3.9950	5.8	(1,0,0)
27.15	3.2844	73.0	(1,0,1)
28.28	3.1559	29.5	(2,-2,0)
30.02	2.9767	13.8	(2,-1,0)
31.00	2.8845	48.7	(0,0,2)
32.33	2.7687	5.5	(2,-2,1)
33.89	2.6453	100.0	(2,-1,1)
41.71	2.1654	2.4	(3,-2,0)
42.46	2.1291	27.8	(2,-2,2)
42.95	2.1057	17.8	(1,1,0)
42.99	2.1039	1.4	(3,-3,0)
43.70	2.0715	3.6	(2,-1,2)
44.70	2.0273	4.8	(3,-2,1)
45.40	1.9975	2.1	(2,0,0)
45.91	1.9766	3.4	(3,-3,1)
52.22	1.7516	12.2	(3,-1,0)
52.84	1.7327	12.0	(1,0,3)
52.87	1.7318	5.0	(3,-2,2)
53.91	1.7008	14.0	(1,1,2)
53.94	1.6998	3.0	(3,-3,2)
54.77	1.6761	6.6	(3,-1,1)
55.42	1.6578	4.7	(4,-3,0)

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Energy Properties

Formation Energy/atom

-0.56455

eV/atom

Energy/atom

-14.26387

eV/atom

Energy above Hull

0.0199

eV/atom

Uncorrected Energy

-7.7470

eV/atom

Volume/atom

15.34

Å³

c/a Ratio

0.8670

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

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

Related Tasks

Related computation task IDs (5)

aaadaxyc aaadoito aaadvqji aaaeqhvn aaafbfaa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989546

Reference Citation

The crystal structure and related material properties of SrTcN3 were obtained from the Materials Project database (MP-ID: mp-989546, 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_SrTcN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65380809
_cell_length_b   6.65380809
_cell_length_c   5.76897500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.10083523
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTcN3
_chemical_formula_sum   'Sr2 Tc2 N6'
_cell_volume   153.35081193
_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  0.62922300  0.37077700  0.25000000  1.0
  Sr  Sr1  1  0.37077700  0.62922300  0.75000000  1.0
  Tc  Tc2  1  0.09511600  0.90488400  0.75000000  1.0
  Tc  Tc3  1  0.90488400  0.09511600  0.25000000  1.0
  N  N4  1  0.45400400  0.84768000  0.25000000  1.0
  N  N5  1  0.15232000  0.54599600  0.25000000  1.0
  N  N6  1  0.00000000  0.00000000  0.50000000  1.0
  N  N7  1  0.54599600  0.15232000  0.75000000  1.0
  N  N8  1  0.84768000  0.45400400  0.75000000  1.0
  N  N9  1  0.00000000  0.00000000  0.00000000  1.0

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