Tm3Zr2Sn3N

High-Entropy Materials HEA

MP-ID: mp-3294236 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tm3Zr2Sn3N

MP-ID

mp-3294236

Elements

Sites

Density

8.9677

g/cm³

Volume

392.33

Å³

Cell a

8.6527

Cell b

8.6527

Cell c

6.0509

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

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
11.81	7.4934	7.3	(1,0,-1,0)
29.52	3.0255	20.3	(0,0,0,2)
31.59	2.8323	24.9	(3,-1,-2,0)
31.90	2.8054	12.9	(1,0,-1,2)
34.98	2.5652	100.0	(3,-1,-2,1)
35.95	2.4978	9.1	(3,0,-3,0)
36.23	2.4794	30.5	(2,-1,-1,2)
38.24	2.3539	3.5	(2,0,-2,2)
43.55	2.0783	3.9	(4,-1,-3,0)
43.78	2.0676	5.4	(3,-1,-2,2)
44.48	2.0369	15.1	(4,-2,-2,1)
46.18	1.9656	2.2	(4,-1,-3,1)
48.60	1.8734	2.3	(4,0,-4,0)
51.97	1.7597	5.6	(2,2,-4,2)
51.97	1.7597	2.8	(4,-2,-2,2)
55.97	1.6429	26.4	(3,-1,-2,3)
56.26	1.6352	7.9	(5,-1,-4,0)
57.90	1.5927	7.2	(4,0,-4,2)
61.28	1.5127	6.7	(0,0,0,4)
61.91	1.4987	3.2	(0,5,-5,0)
61.91	1.4987	6.4	(5,0,-5,0)
62.10	1.4947	1.3	(3,2,-5,2)
63.01	1.4752	5.5	(4,-2,-2,3)
65.97	1.4161	2.0	(4,2,-6,0)

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Energy Properties

Formation Energy/atom

-1.07438

eV/atom

Energy/atom

-27.09994

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.0999

eV/atom

Volume/atom

21.80

Å³

c/a Ratio

0.6993

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.4194

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.104%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5656

smaller = more stable mixing

VEC

7.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.593

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfldk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294236

Reference Citation

The crystal structure and related material properties of Tm3Zr2Sn3N were obtained from the Materials Project database (MP-ID: mp-3294236, 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_Tm3Zr2Sn3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65265806
_cell_length_b   8.65265871
_cell_length_c   6.05092543
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999751
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3Zr2Sn3N
_chemical_formula_sum   'Tm6 Zr4 Sn6 N2'
_cell_volume   392.33003642
_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
  Tm  Tm0  1  0.78446322  0.78446322  0.75000000  1.0
  Tm  Tm1  1  0.21553678  0.00000000  0.75000000  1.0
  Tm  Tm2  1  0.00000000  0.21553678  0.75000000  1.0
  Tm  Tm3  1  0.21553678  0.21553678  0.25000000  1.0
  Tm  Tm4  1  0.78446322  0.00000000  0.25000000  1.0
  Tm  Tm5  1  1.00000000  0.78446322  0.25000000  1.0
  Zr  Zr6  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr7  1  0.33333300  0.66666700  0.00000000  1.0
  Zr  Zr8  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr9  1  0.66666700  0.33333300  0.50000000  1.0
  Sn  Sn10  1  0.40619492  0.40619492  0.75000000  1.0
  Sn  Sn11  1  0.59380508  0.00000000  0.75000000  1.0
  Sn  Sn12  1  1.00000000  0.59380508  0.75000000  1.0
  Sn  Sn13  1  0.59380508  0.59380508  0.25000000  1.0
  Sn  Sn14  1  0.40619492  0.00000000  0.25000000  1.0
  Sn  Sn15  1  0.00000000  0.40619492  0.25000000  1.0
  N  N16  1  0.00000000  0.00000000  0.00000000  1.0
  N  N17  1  0.00000000  0.00000000  0.50000000  1.0

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