Sr3Al3N5

弹性数据 ELA

MP-ID: mp-1029733 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Sr3Al3N5

MP-ID

mp-1029733

Elements

Sites

Density

4.2570

g/cm³

Volume

322.86

Å³

Cell a

5.7306

Cell b

7.2515

Cell c

8.5741

α Angle

108.89

β Angle

102.69

γ Angle

96.01

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
11.33	7.8122	2.5	(0,0,1)
13.15	6.7352	4.1	(0,1,0)
18.81	4.7175	2.5	(1,-1,0)
20.25	4.3846	9.8	(0,1,1)
20.98	4.2340	1.3	(1,1,-1)
21.83	4.0722	9.9	(1,-1,1)
21.85	4.0685	7.0	(0,1,-2)
22.16	4.0111	10.9	(1,0,1)
22.19	4.0052	15.6	(1,-1,-1)
22.77	3.9061	1.8	(0,0,2)
22.77	3.9058	23.2	(1,1,0)
24.77	3.5947	30.7	(0,2,-1)
24.99	3.5628	14.2	(1,1,-2)
28.13	3.1722	4.3	(0,2,-2)
28.33	3.1504	7.0	(1,-2,0)
28.58	3.1229	21.9	(1,-2,1)
29.36	3.0416	5.3	(1,1,1)
29.41	3.0367	83.9	(1,-1,2)
30.28	2.9520	3.6	(0,1,2)
31.49	2.8412	7.4	(1,0,2)
31.51	2.8393	6.6	(2,0,-1)
32.03	2.7945	79.6	(1,2,-2)
32.12	2.7869	2.3	(0,1,-3)
32.50	2.7552	100.0	(0,2,1)

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Energy Properties

Formation Energy/atom

-1.31646

eV/atom

Energy/atom

-11.43255

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.4326

eV/atom

Volume/atom

14.68

Å³

c/a Ratio

1.4962

Electronic Properties

Metallic

Non-metal

Band Gap

2.142

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

K_VRH

104.031

GPa

G_VRH

52.829

GPa

Young's Modulus E

135.543

GPa

Poisson Ratio ν

0.283

Pugh Ratio K/G

1.969

Vickers Hardness Est.

6.217

GPa

Ductility

Brittle

Anisotropy

1.139

Lame λ

68.812

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.455

Element Family

Metalloid-Nonmetal

Solute Fraction

0.545

Interstitial Fraction

0.455

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1390

Homogeneous Poisson ν

0.2830

Debye Temperature

668.0

Sound Velocity

3,926.4

m/s

Homogeneity

0.2830

Related Tasks

Related computation task IDs (4)

aaacgpik aaaclsxb aaadrqlf aaagaxmt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029733

Reference Citation

The crystal structure and related material properties of Sr3Al3N5 were obtained from the Materials Project database (MP-ID: mp-1029733, 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_Sr3Al3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73061933
_cell_length_b   7.25154481
_cell_length_c   8.57413587
_cell_angle_alpha   108.89171291
_cell_angle_beta   102.68692379
_cell_angle_gamma   96.01320108
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Al3N5
_chemical_formula_sum   'Sr6 Al6 N10'
_cell_volume   322.85655494
_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  0.81169309  0.42259380  0.60815014  1.0
  Sr  Sr1  1  0.18830691  0.57740620  0.39184986  1.0
  Sr  Sr2  1  0.66953549  0.85835372  0.87848412  1.0
  Sr  Sr3  1  0.33046451  0.14164628  0.12151588  1.0
  Sr  Sr4  1  0.66336094  0.65551233  0.20832525  1.0
  Sr  Sr5  1  0.33663906  0.34448767  0.79167475  1.0
  Al  Al6  1  0.91065613  0.31796326  0.97356114  1.0
  Al  Al7  1  0.08934387  0.68203674  0.02643886  1.0
  Al  Al8  1  0.70074200  0.96191692  0.57578680  1.0
  Al  Al9  1  0.29925800  0.03808308  0.42421320  1.0
  Al  Al10  1  0.11100373  0.88605053  0.70886206  1.0
  Al  Al11  1  0.88899627  0.11394947  0.29113794  1.0
  N  N12  1  0.94823778  0.10857300  0.78152410  1.0
  N  N13  1  0.05176222  0.89142700  0.21847590  1.0
  N  N14  1  0.82594110  0.72588340  0.53196046  1.0
  N  N15  1  0.17405890  0.27411660  0.46803954  1.0
  N  N16  1  0.77109891  0.51971235  0.91145035  1.0
  N  N17  1  0.22890109  0.48028765  0.08854965  1.0
  N  N18  1  0.37663798  0.94846375  0.61312747  1.0
  N  N19  1  0.62336202  0.05153625  0.38687253  1.0
  N  N20  1  0.21771422  0.78022341  0.87857359  1.0
  N  N21  1  0.78228578  0.21977659  0.12142641  1.0

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