Sr4ZrN4

弹性数据 ELA

MP-ID: mp-1029580 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Sr4ZrN4

MP-ID

mp-1029580

Elements

Sites

Density

4.6167

g/cm³

Volume

358.05

Å³

Cell a

6.4742

Cell b

6.4708

Cell c

9.7591

α Angle

71.15

β Angle

80.41

γ Angle

67.92

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

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
9.59	9.2232	4.3	(0,0,1)
14.79	5.9914	3.1	(1,0,0)
15.67	5.6549	7.9	(0,1,1)
20.41	4.3523	2.5	(0,1,-1)
20.98	4.2342	1.1	(0,1,2)
21.75	4.0870	2.1	(1,1,2)
22.22	4.0013	3.4	(1,1,-1)
23.73	3.7487	3.8	(1,0,2)
27.82	3.2069	5.0	(1,2,1)
28.05	3.1812	3.0	(0,1,-2)
28.05	3.1808	1.4	(1,-1,1)
28.06	3.1801	1.4	(2,1,1)
28.76	3.1039	22.5	(0,1,3)
29.08	3.0711	67.5	(1,1,3)
29.27	3.0513	1.5	(1,-1,-2)
29.68	3.0104	100.0	(1,1,-2)
29.81	2.9970	93.3	(0,2,1)
29.82	2.9957	96.8	(2,0,0)
30.93	2.8907	3.2	(2,1,2)
32.03	2.7943	1.3	(1,0,3)
33.39	2.6836	83.4	(2,2,1)
33.90	2.6444	83.5	(1,-1,2)
34.02	2.6353	1.4	(1,2,-1)
34.08	2.6305	3.2	(1,2,3)

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Energy Properties

Formation Energy/atom

-1.13808

eV/atom

Energy/atom

-14.45446

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4545

eV/atom

Volume/atom

19.89

Å³

c/a Ratio

1.5074

Electronic Properties

Metallic

Non-metal

Band Gap

0.859

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

71.003

GPa

G_VRH

28.485

GPa

Young's Modulus E

75.375

GPa

Poisson Ratio ν

0.323

Pugh Ratio K/G

2.493

Vickers Hardness Est.

1.874

GPa

Ductility

Brittle

Anisotropy

1.551

Lame λ

52.013

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 0.444

Element Family

Alkali-AlkEarth

Solute Fraction

0.556

Interstitial Fraction

0.444

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5510

Homogeneous Poisson ν

0.3230

Debye Temperature

458.8

Sound Velocity

2,782.8

m/s

Homogeneity

0.3230

Related Tasks

Related computation task IDs (3)

aaacgpcw aaaclrdy aaaekorv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029580

Reference Citation

The crystal structure and related material properties of Sr4ZrN4 were obtained from the Materials Project database (MP-ID: mp-1029580, 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_Sr4ZrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47418811
_cell_length_b   6.47078983
_cell_length_c   9.75904700
_cell_angle_alpha   71.14513059
_cell_angle_beta   80.41206137
_cell_angle_gamma   67.91867478
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4ZrN4
_chemical_formula_sum   'Sr8 Zr2 N8'
_cell_volume   358.04627880
_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
  Sr  Sr0  1  0.74200220  0.60735226  0.18314944  1.0
  Sr  Sr1  1  0.25799780  0.39264774  0.81685056  1.0
  Sr  Sr2  1  0.75240934  0.24167918  0.98638148  1.0
  Sr  Sr3  1  0.24759066  0.75832082  0.01361852  1.0
  Sr  Sr4  1  0.73380724  0.47672095  0.57354518  1.0
  Sr  Sr5  1  0.26619276  0.52327905  0.42645482  1.0
  Sr  Sr6  1  0.23762232  0.95264588  0.60293013  1.0
  Sr  Sr7  1  0.76237768  0.04735412  0.39706987  1.0
  Zr  Zr8  1  0.71764583  0.84543444  0.76003123  1.0
  Zr  Zr9  1  0.28235417  0.15456556  0.23996877  1.0
  N  N10  1  0.97518215  0.69927272  0.61975101  1.0
  N  N11  1  0.02481785  0.30072728  0.38024899  1.0
  N  N12  1  0.85591938  0.84908467  0.93726056  1.0
  N  N13  1  0.14408062  0.15091533  0.06273944  1.0
  N  N14  1  0.51744596  0.63606306  0.80282654  1.0
  N  N15  1  0.48255404  0.36393694  0.19717346  1.0
  N  N16  1  0.48008587  0.82670982  0.37244377  1.0
  N  N17  1  0.51991413  0.17329018  0.62755623  1.0

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