Basic Information
Formula
SrTcN3
MP-ID
mp-989586
Elements
3
Sites
10
Density
4.9318
g/cm³
Volume
153.29
ų
Cell a
6.6955
Å
Cell b
6.6955
Å
Cell c
5.7196
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
143.28
°
Space Group
C222_1
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
0.8543
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
85.068
GPa
GVRH
22.858
GPa
Young's Modulus E
62.937
GPa
Poisson Ratio ν
0.377
Pugh Ratio K/G
3.722
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
3.410
Lame λ
69.829
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.600
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
0
Phase Tendency
IM
Related Tasks
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
