Sr3B3N5

弹性数据 ELA

MP-ID: mp-1029490 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Sr3B3N5

MP-ID

mp-1029490

Elements

Sites

Density

3.7662

g/cm³

Volume

322.15

Å³

Cell a

6.3793

Cell b

6.9305

Cell c

7.5454

α Angle

78.51

β Angle

80.24

γ Angle

87.39

Space Group

P-1

Point Group

-1

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
12.13	7.2941	8.2	(0,0,1)
13.04	6.7910	3.1	(0,1,0)
14.09	6.2865	3.3	(1,0,0)
16.01	5.5364	2.8	(0,1,1)
17.04	5.2023	5.9	(1,0,1)
19.12	4.6417	3.1	(1,1,0)
19.52	4.5485	30.6	(0,1,-1)
19.89	4.4630	5.3	(1,1,1)
20.10	4.4173	42.8	(1,0,-1)
23.03	3.8616	4.4	(1,-1,1)
24.41	3.6470	14.2	(0,0,2)
25.22	3.5308	13.1	(1,1,-1)
25.37	3.5103	88.0	(0,1,2)
26.16	3.4063	100.0	(1,0,2)
26.72	3.3367	88.2	(0,2,1)
26.98	3.3043	5.8	(1,1,2)
28.39	3.1433	17.6	(2,0,0)
29.03	3.0757	91.6	(2,0,1)
29.19	3.0596	11.0	(1,2,1)
29.75	3.0030	86.1	(1,2,0)
30.06	2.9724	4.5	(1,-2,0)
30.28	2.9516	48.1	(1,0,-2)
30.77	2.9063	4.1	(2,1,1)
31.14	2.8720	1.1	(0,2,-1)

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Energy Properties

Formation Energy/atom

-1.21035

eV/atom

Energy/atom

-11.49397

eV/atom

Energy above Hull

0.1066

eV/atom

Uncorrected Energy

-7.0949

eV/atom

Volume/atom

14.64

Å³

c/a Ratio

1.1828

Electronic Properties

Metallic

Non-metal

Band Gap

2.244

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

69.598

GPa

G_VRH

26.776

GPa

Young's Modulus E

71.198

GPa

Poisson Ratio ν

0.330

Pugh Ratio K/G

2.599

Vickers Hardness Est.

1.476

GPa

Ductility

Brittle

Anisotropy

1.079

Lame λ

51.747

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

0.727

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0790

Homogeneous Poisson ν

0.3300

Debye Temperature

555.6

Sound Velocity

2,989.7

m/s

Homogeneity

0.3300

Related Tasks

Related computation task IDs (3)

aaacgozd aaaclrny aaadyzli

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029490

Reference Citation

The crystal structure and related material properties of Sr3B3N5 were obtained from the Materials Project database (MP-ID: mp-1029490, 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_Sr3B3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37933500
_cell_length_b   6.93051986
_cell_length_c   7.54538749
_cell_angle_alpha   78.50615705
_cell_angle_beta   80.23856306
_cell_angle_gamma   87.38702440
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3B3N5
_chemical_formula_sum   'Sr6 B6 N10'
_cell_volume   322.15060264
_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  0.27307000  0.04800700  0.37989200  1.0
  Sr  Sr1  1  0.72693000  0.95199300  0.62010800  1.0
  Sr  Sr2  1  0.88553700  0.71279800  0.13739400  1.0
  Sr  Sr3  1  0.11446300  0.28720200  0.86260600  1.0
  Sr  Sr4  1  0.66301000  0.44302200  0.70315800  1.0
  Sr  Sr5  1  0.33699000  0.55697800  0.29684200  1.0
  B  B6  1  0.41062000  0.90329500  0.97895800  1.0
  B  B7  1  0.58938000  0.09670500  0.02104200  1.0
  B  B8  1  0.91450500  0.30296000  0.40985000  1.0
  B  B9  1  0.08549500  0.69704000  0.59015000  1.0
  B  B10  1  0.79829100  0.28893300  0.19775800  1.0
  B  B11  1  0.20170900  0.71106700  0.80224200  1.0
  N  N12  1  0.02690600  0.32450500  0.21301400  1.0
  N  N13  1  0.97309400  0.67549500  0.78698600  1.0
  N  N14  1  0.67771900  0.32076600  0.37754800  1.0
  N  N15  1  0.32228100  0.67923400  0.62245200  1.0
  N  N16  1  0.52778400  0.89747200  0.13706100  1.0
  N  N17  1  0.47221600  0.10252800  0.86293900  1.0
  N  N18  1  0.00708700  0.76081900  0.42396400  1.0
  N  N19  1  0.99291300  0.23918100  0.57603600  1.0
  N  N20  1  0.72464900  0.24415100  0.04208800  1.0
  N  N21  1  0.27535100  0.75584900  0.95791200  1.0

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