Zr9Ta(Ge3N)2

High-Entropy Materials HEA

MP-ID: mp-3294641 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Zr9Ta(Ge3N)2

MP-ID

mp-3294641

Elements

Sites

Density

7.9152

g/cm³

Volume

307.52

Å³

Cell a

7.9638

Cell b

7.9638

Cell c

5.5988

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

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
12.84	6.8968	9.9	(1,0,-1,0)
15.83	5.5988	2.2	(0,0,0,1)
20.43	4.3468	4.6	(1,0,-1,1)
22.33	3.9819	6.2	(2,-1,-1,0)
25.84	3.4484	1.1	(0,2,-2,0)
25.84	3.4484	2.2	(2,0,-2,0)
27.49	3.2449	2.0	(2,-1,-1,1)
30.44	2.9362	1.6	(2,0,-2,1)
31.97	2.7994	10.0	(0,0,0,2)
34.40	2.6068	38.3	(3,-1,-2,0)
34.58	2.5939	19.7	(1,0,-1,2)
38.08	2.3632	100.0	(3,-1,-2,1)
39.19	2.2990	36.6	(3,0,-3,0)
39.34	2.2901	82.4	(2,-1,-1,2)
41.55	2.1734	9.5	(2,0,-2,2)
45.56	1.9910	3.4	(4,-2,-2,0)
47.53	1.9128	5.9	(4,-1,-3,0)
47.67	1.9077	1.4	(3,-1,-2,2)
48.53	1.8759	7.6	(4,-2,-2,1)
50.41	1.8101	8.6	(4,-1,-3,1)
51.43	1.7766	2.2	(3,0,-3,2)
53.12	1.7242	1.8	(4,0,-4,0)
56.74	1.6225	18.5	(4,-2,-2,2)
58.43	1.5794	1.9	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-1.16168

eV/atom

Energy/atom

-20.87442

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8744

eV/atom

Volume/atom

17.08

Å³

c/a Ratio

0.7030

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Zr · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.2483

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.735%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5469

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.033

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflsz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294641

Reference Citation

The crystal structure and related material properties of Zr9Ta(Ge3N)2 were obtained from the Materials Project database (MP-ID: mp-3294641, 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_Zr9Ta(Ge3N)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.96378075
_cell_length_b   7.96378081
_cell_length_c   5.59884100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999973
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9Ta(Ge3N)2
_chemical_formula_sum   'Zr9 Ta1 Ge6 N2'
_cell_volume   307.51574757
_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
  Zr  Zr0  1  0.23280808  0.99911805  0.24882752  1.0
  Zr  Zr1  1  0.76630997  0.99911805  0.75117248  1.0
  Zr  Zr2  1  0.00088195  0.23369003  0.24882752  1.0
  Zr  Zr3  1  0.00088195  0.76719192  0.75117248  1.0
  Zr  Zr4  1  0.76630997  0.76719192  0.24882752  1.0
  Zr  Zr5  1  0.23280808  0.23369003  0.75117248  1.0
  Zr  Zr6  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr7  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr8  1  0.33333300  0.66666700  0.50000000  1.0
  Ta  Ta9  1  0.33333300  0.66666700  0.00000000  1.0
  Ge  Ge10  1  0.59289447  0.99672070  0.24330445  1.0
  Ge  Ge11  1  0.40382723  0.99672070  0.75669555  1.0
  Ge  Ge12  1  0.00327930  0.59617277  0.24330445  1.0
  Ge  Ge13  1  0.00327930  0.40710553  0.75669555  1.0
  Ge  Ge14  1  0.40382723  0.40710553  0.24330445  1.0
  Ge  Ge15  1  0.59289447  0.59617277  0.75669555  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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