Zr2N2O

高熵材料 HEA 传统材料 TRA

MP-ID: mp-854026 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Zr2N2O

MP-ID

mp-854026

Elements

Sites

Density

5.5829

g/cm³

Volume

538.86

Å³

Cell a

8.8793

Cell b

8.8756

Cell c

8.8808

α Angle

109.60

β Angle

109.44

γ Angle

109.36

Space Group

Point Group

Crystal System

Triclinic

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
12.20	7.2569	15.1	(1,0,0)
12.20	7.2548	1.0	(0,1,-1)
12.21	7.2493	4.1	(1,0,-1)
12.21	7.2468	16.9	(0,1,0)
17.28	5.1327	1.1	(1,1,-1)
21.21	4.1887	5.5	(2,0,-1)
21.21	4.1885	16.6	(1,1,0)
21.22	4.1872	10.9	(0,1,-2)
21.22	4.1870	5.8	(0,2,-1)
21.23	4.1852	8.9	(1,-2,1)
21.24	4.1831	14.1	(1,0,-2)
21.25	4.1820	8.6	(2,-1,-1)
24.53	3.6284	1.7	(2,0,0)
24.54	3.6274	11.3	(0,2,-2)
24.56	3.6246	1.1	(2,0,-2)
24.57	3.6234	2.3	(0,2,0)
27.48	3.2462	7.8	(2,1,-1)
27.48	3.2457	16.3	(1,2,-2)
27.48	3.2456	10.8	(2,1,-2)
27.49	3.2449	7.7	(1,2,-1)
27.49	3.2442	2.2	(2,-1,1)
27.50	3.2436	2.6	(1,-2,2)
27.55	3.2379	3.9	(2,-1,-2)
27.55	3.2373	2.2	(1,-2,-1)

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Energy Properties

Formation Energy/atom

1.33135

eV/atom

Energy/atom

-6.41263

eV/atom

Energy above Hull

3.6509

eV/atom

Uncorrected Energy

-6.2752

eV/atom

Volume/atom

13.47

Å³

c/a Ratio

1.0002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1535

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

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

0.0869

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.915%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9148

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-89.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwpje aaabwuzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-854026

Reference Citation

The crystal structure and related material properties of Zr2N2O were obtained from the Materials Project database (MP-ID: mp-854026, 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_Zr2N2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87927400
_cell_length_b   8.87558432
_cell_length_c   8.88080171
_cell_angle_alpha   109.60125024
_cell_angle_beta   109.44376037
_cell_angle_gamma   109.35556690
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2N2O
_chemical_formula_sum   'Zr16 N16 O8'
_cell_volume   538.85667484
_cell_formula_units_Z   8
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  0.71085000  0.17904500  0.03318000  1.0
  Zr  Zr1  1  0.99603700  0.99672500  0.99665500  1.0
  Zr  Zr2  1  0.04696700  0.79716800  0.24434500  1.0
  Zr  Zr3  1  0.48595900  0.98897000  0.50250000  1.0
  Zr  Zr4  1  0.51220100  0.50669700  0.98979400  1.0
  Zr  Zr5  1  0.46106700  0.71071600  0.75045500  1.0
  Zr  Zr6  1  0.30965100  0.01952900  0.72125600  1.0
  Zr  Zr7  1  0.33595200  0.55407500  0.21079500  1.0
  Zr  Zr8  1  0.77697200  0.81482300  0.46843700  1.0
  Zr  Zr9  1  0.20214100  0.17212700  0.54138200  1.0
  Zr  Zr10  1  0.68248900  0.96168800  0.29040700  1.0
  Zr  Zr11  1  0.68875800  0.47498500  0.77899700  1.0
  Zr  Zr12  1  0.99363500  0.48147700  0.50947200  1.0
  Zr  Zr13  1  0.97136200  0.22120700  0.74560600  1.0
  Zr  Zr14  1  0.54108800  0.29111400  0.25001700  1.0
  Zr  Zr15  1  0.28831700  0.82370900  0.95865700  1.0
  N  N16  1  0.20951300  0.67646300  0.27604500  1.0
  N  N17  1  0.99880200  0.03092400  0.22872100  1.0
  N  N18  1  0.49032900  0.50174500  0.27093000  1.0
  N  N19  1  0.18589900  0.69639200  0.77127500  1.0
  N  N20  1  0.51011700  0.49919000  0.72726200  1.0
  N  N21  1  0.25625800  0.48624800  0.48417600  1.0
  N  N22  1  0.55489900  0.28306800  0.98905700  1.0
  N  N23  1  0.81905500  0.30730200  0.22771900  1.0
  N  N24  1  0.99801700  0.96280700  0.77386700  1.0
  N  N25  1  0.02868900  0.80119200  0.96442400  1.0
  N  N26  1  0.42074300  0.68210100  0.54746600  1.0
  N  N27  1  0.69962900  0.74973300  0.76372000  1.0
  N  N28  1  0.53903400  0.99260300  0.73625900  1.0
  N  N29  1  0.81876500  0.05778800  0.95522100  1.0
  N  N30  1  0.19587600  0.92296800  0.53399700  1.0
  N  N31  1  0.77652800  0.31030400  0.73123000  1.0
  O  O32  1  0.81095800  0.07976000  0.46391600  1.0
  O  O33  1  0.17143600  0.93575500  0.05194000  1.0
  O  O34  1  0.46813900  0.01830500  0.25794900  1.0
  O  O35  1  0.58755000  0.32404900  0.45167200  1.0
  O  O36  1  0.28900700  0.24495100  0.24232000  1.0
  O  O37  1  0.97654800  0.20641500  0.03449400  1.0
  O  O38  1  0.75196800  0.52629100  0.50848700  1.0
  O  O39  1  0.43879500  0.70958900  0.01589700  1.0

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