Mg(TcN)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203073 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Mg(TcN)2

MP-ID

mp-3203073

Elements

Sites

Density

7.8928

g/cm³

Volume

52.24

Å³

Cell a

2.8690

Cell b

2.8690

Cell c

7.3291

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
12.08	7.3291	100.0	(0,0,0,1)
24.29	3.6646	6.1	(0,0,0,2)
36.15	2.4846	7.9	(1,-1,0,0)
36.15	2.4846	7.9	(1,0,-1,0)
36.15	2.4846	7.9	(0,1,-1,0)
36.79	2.4430	33.4	(0,0,0,3)
38.25	2.3531	1.1	(1,-1,0,1)
38.25	2.3531	34.2	(1,-1,0,-1)
38.25	2.3530	34.2	(1,0,-1,1)
38.25	2.3530	34.2	(0,1,-1,-1)
38.25	2.3530	2.2	(1,0,-1,-1)
44.03	2.0565	34.3	(1,-1,0,2)
44.03	2.0565	8.9	(1,-1,0,-2)
44.03	2.0565	8.9	(1,0,-1,2)
44.03	2.0565	8.9	(0,1,-1,-2)
44.03	2.0565	68.5	(1,0,-1,-2)
49.76	1.8323	9.2	(0,0,0,4)
52.53	1.7420	5.7	(1,-1,0,3)
52.53	1.7420	5.7	(0,1,-1,3)
52.53	1.7420	5.7	(1,0,-1,-3)
63.04	1.4747	9.1	(1,-1,0,-4)
63.04	1.4747	9.1	(1,0,-1,4)
63.04	1.4747	9.1	(0,1,-1,-4)
65.02	1.4345	10.6	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.60303

eV/atom

Energy/atom

-15.47425

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.4743

eV/atom

Volume/atom

10.45

Å³

c/a Ratio

2.5546

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

Tc · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.3188

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.913%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6894

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.516

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Tc-rich Multi-Component

Matrix Element

Tc · 0.400

Related Tasks

Related computation task IDs (1)

aaahaghd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203073

Reference Citation

The crystal structure and related material properties of Mg(TcN)2 were obtained from the Materials Project database (MP-ID: mp-3203073, 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_Mg(TcN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86896431
_cell_length_b   2.86896273
_cell_length_c   7.32912565
_cell_angle_alpha   90.00007602
_cell_angle_beta   89.99988862
_cell_angle_gamma   120.00112505
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(TcN)2
_chemical_formula_sum   'Mg1 Tc2 N2'
_cell_volume   52.24297826
_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
  Mg  Mg0  1  0.99998980  0.00000234  0.00002503  1.0
  Tc  Tc1  1  0.66667113  0.33333408  0.35429537  1.0
  Tc  Tc2  1  0.33333641  0.66666482  0.64570252  1.0
  N  N3  1  0.66666335  0.33333662  0.81711018  1.0
  N  N4  1  0.33334031  0.66666314  0.18286889  1.0

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