YTcN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989557 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YTcN3

MP-ID

mp-989557

Elements

Sites

Density

6.3365

g/cm³

Volume

59.99

Å³

Cell a

4.1981

Cell b

4.1981

Cell c

4.0664

α Angle

90.00

β Angle

90.00

γ Angle

123.17

Space Group

Amm2

Point Group

mm2

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
21.86	4.0664	2.1	(0,0,0,1)
24.10	3.6923	7.4	(1,-1,0,0)
25.34	3.5142	53.6	(1,0,-1,0)
32.76	2.7336	52.8	(1,-1,0,1)
33.71	2.6589	100.0	(1,0,-1,1)
43.17	2.0957	44.3	(2,-1,-1,0)
44.56	2.0332	25.8	(0,0,0,2)
45.40	1.9978	17.1	(1,1,-2,0)
48.89	1.8629	5.6	(2,-1,-1,1)
49.36	1.8461	9.3	(2,-2,0,0)
51.30	1.7810	2.0	(1,-1,0,2)
51.96	1.7599	14.4	(1,0,-1,2)
52.05	1.7571	4.4	(2,0,-2,0)
54.59	1.6810	9.8	(2,-2,0,1)
57.10	1.6130	29.7	(2,0,-2,1)
63.78	1.4593	26.0	(2,-1,-1,2)
65.50	1.4250	11.1	(1,1,-2,2)
68.67	1.3668	6.5	(2,-2,0,2)
69.30	1.3559	5.8	(3,-1,-2,0)
70.88	1.3294	3.1	(2,0,-2,2)
72.02	1.3113	13.8	(3,-2,-1,1)
72.05	1.3107	4.0	(2,1,-3,0)
73.65	1.2863	4.7	(3,-1,-2,1)
74.58	1.2724	5.1	(1,-1,0,3)

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Energy Properties

Formation Energy/atom

-0.80722

eV/atom

Energy/atom

-15.54012

eV/atom

Energy above Hull

0.0625

eV/atom

Uncorrected Energy

-8.9043

eV/atom

Volume/atom

12.00

Å³

c/a Ratio

0.9686

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.1241

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.675%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7563

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-56.243

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.493

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (5)

aaadobju aaadwjef aaadxwyi aaaetcul aaafcufm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989557

Reference Citation

The crystal structure and related material properties of YTcN3 were obtained from the Materials Project database (MP-ID: mp-989557, 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_YTcN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19809521
_cell_length_b   4.19809521
_cell_length_c   4.06644100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   123.16560638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTcN3
_chemical_formula_sum   'Y1 Tc1 N3'
_cell_volume   59.99190857
_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
  Y  Y0  1  0.16918300  0.83081700  0.50000000  1.0
  Tc  Tc1  1  0.47468700  0.52531300  0.00000000  1.0
  N  N2  1  0.92286200  0.41114900  0.00000000  1.0
  N  N3  1  0.58885100  0.07713800  0.00000000  1.0
  N  N4  1  0.48983800  0.51016200  0.50000000  1.0

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