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Zr2SeN2

Elasticity Data ELA

MP-ID: mp-1029337 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula
Zr2SeN2
MP-ID
mp-1029337
Elements
3
Sites
5
Density
6.2557
g/cm³
Volume
76.83
ų
Cell a
3.6506
Å
Cell b
3.6506
Å
Cell c
6.6564
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
26.79 3.3282 5.3 (0,0,0,2)
28.23 3.1615 1.6 (1,-1,0,0)
31.32 2.8558 100.0 (1,0,-1,1)
31.32 2.8558 49.9 (1,0,-1,-1)
39.31 2.2922 22.1 (1,0,-1,2)
39.31 2.2922 4.4 (1,-1,0,2)
39.31 2.2922 44.1 (1,-1,0,-2)
39.31 2.2922 2.2 (1,0,-1,-2)
40.66 2.2188 24.9 (0,0,0,3)
49.97 1.8253 16.9 (1,-2,1,0)
49.97 1.8253 33.7 (2,-1,-1,0)
50.24 1.8162 1.5 (1,0,-1,3)
50.24 1.8162 4.4 (1,-1,0,3)
50.24 1.8162 3.0 (1,-1,0,-3)
50.24 1.8162 2.2 (1,0,-1,-3)
55.20 1.6641 1.4 (0,0,0,4)
57.59 1.6004 1.1 (1,-2,1,2)
57.59 1.6004 1.1 (2,-1,-1,-2)
60.17 1.5380 7.5 (2,0,-2,1)
60.17 1.5380 15.0 (2,-2,0,-1)
63.14 1.4726 10.0 (1,-1,0,4)
63.14 1.4726 1.4 (1,-1,0,-4)
63.14 1.4726 5.0 (1,0,-1,-4)
65.35 1.4279 4.9 (0,2,-2,2)
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Energy Properties

Formation Energy/atom
-1.91267
eV/atom
Energy/atom
-17.52640
eV/atom
Energy above Hull
0.0131
eV/atom
Uncorrected Energy
-17.5264
eV/atom
Volume/atom
15.37
ų
c/a Ratio
1.8234

Electronic Properties

Metallic
Non-metal
Band Gap
0.313
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
148.143
GPa
GVRH
74.511
GPa
Young's Modulus E
191.437
GPa
Poisson Ratio ν
0.285
Pugh Ratio K/G
1.988
Vickers Hardness Est.
8.145
GPa
Ductility
Brittle
Anisotropy
0.255
Lame λ
98.469
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.400
Element Family
4d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2550
Homogeneous Poisson ν
0.2850
Debye Temperature
512.2
K
Sound Velocity
3,847.5
m/s
Homogeneity
0.2850

Related Tasks

Related computation task IDs (6)
aaaclrce aaadnvwn aaadwdkm aaaegxcs aaaeonhd aaafjdiz

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029337
Reference Citation

The crystal structure and related material properties of Zr2SeN2 were obtained from the Materials Project database (MP-ID: mp-1029337, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Zr2SeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65063427
_cell_length_b   3.65063581
_cell_length_c   6.65635710
_cell_angle_alpha   89.99999794
_cell_angle_beta   89.99992538
_cell_angle_gamma   120.00001138
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SeN2
_chemical_formula_sum   'Zr2 Se1 N2'
_cell_volume   76.82525862
_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  0.66666500  0.33333200  0.69567707  1.0
  Zr  Zr1  1  0.33333500  0.66666800  0.30432293  1.0
  Se  Se2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.66666700  0.33333400  0.36920224  1.0
  N  N4  1  0.33333300  0.66666600  0.63079776  1.0
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