Ba2Si5N8

Elasticity Data ELA

MP-ID: mp-9711 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

Ba2Si5N8

MP-ID

mp-9711

Elements

Sites

Density

4.6058

g/cm³

Volume

380.10

Å³

Cell a

5.7925

Cell b

6.9833

Cell c

9.3965

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmn2_1

Point Group

mm2

Crystal System

Orthorhombic

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
12.68	6.9833	48.2	(0,1,0)
15.81	5.6049	3.3	(0,1,1)
17.99	4.9309	7.9	(1,0,1)
18.89	4.6983	31.5	(0,0,2)
19.91	4.4584	54.4	(1,1,0)
22.07	4.0280	11.2	(1,1,1)
22.81	3.8981	6.3	(0,1,2)
27.25	3.2730	52.3	(0,2,1)
27.58	3.2340	33.8	(1,1,2)
29.88	2.9904	100.0	(1,2,0)
30.87	2.8963	51.3	(2,0,0)
31.30	2.8579	86.9	(0,1,3)
31.39	2.8496	5.7	(1,2,1)
32.50	2.7552	51.7	(1,0,3)
33.50	2.6753	29.0	(2,1,0)
34.87	2.5730	48.8	(2,1,1)
35.01	2.5629	75.5	(1,1,3)
35.59	2.5227	87.7	(1,2,2)
36.44	2.4655	55.6	(2,0,2)
38.32	2.3491	2.6	(0,0,4)
38.62	2.3315	27.8	(0,2,3)
38.68	2.3278	9.7	(0,3,0)
38.73	2.3248	7.3	(2,1,2)
39.90	2.2595	2.3	(0,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.34012

eV/atom

Energy/atom

-7.85151

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.7028

eV/atom

Volume/atom

12.67

Å³

c/a Ratio

1.6222

Electronic Properties

Metallic

Non-metal

Band Gap

2.882

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

159.326

GPa

G_VRH

99.809

GPa

Young's Modulus E

247.703

GPa

Poisson Ratio ν

0.241

Pugh Ratio K/G

1.596

Vickers Hardness Est.

14.096

GPa

Ductility

Ductile

Anisotropy

0.120

Lame λ

92.787

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.867

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1200

Homogeneous Poisson ν

0.2410

Debye Temperature

842.4

Sound Velocity

5,162.6

m/s

Homogeneity

0.2410

Related Tasks

Related computation task IDs (6)

aaaclrbq aaadopsy aaadwfwt aaaesugl aaafblzg aaafzxyz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9711

Reference Citation

The crystal structure and related material properties of Ba2Si5N8 were obtained from the Materials Project database (MP-ID: mp-9711, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ba2Si5N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79253309
_cell_length_b   6.98324848
_cell_length_c   9.39654482
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Si5N8
_chemical_formula_sum   'Ba4 Si10 N16'
_cell_volume   380.09679578
_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
  Ba  Ba0  1  0.50000000  0.12141130  0.13201393  1.0
  Ba  Ba1  1  -0.00000000  0.87858870  0.63201393  1.0
  Ba  Ba2  1  0.50000000  0.14554932  0.50010857  1.0
  Ba  Ba3  1  -0.00000000  0.85445068  0.00010857  1.0
  Si  Si4  1  0.50000000  0.60016597  0.60362311  1.0
  Si  Si5  1  -0.00000000  0.39983403  0.10362311  1.0
  Si  Si6  1  0.50000000  0.58047676  0.03933538  1.0
  Si  Si7  1  -0.00000000  0.41952324  0.53933538  1.0
  Si  Si8  1  0.50000000  0.94757078  0.82242815  1.0
  Si  Si9  1  -0.00000000  0.05242922  0.32242815  1.0
  Si  Si10  1  0.75062982  0.33622924  0.82089716  1.0
  Si  Si11  1  0.74937018  0.66377076  0.32089716  1.0
  Si  Si12  1  0.24937018  0.33622924  0.82089716  1.0
  Si  Si13  1  0.25062982  0.66377076  0.32089716  1.0
  N  N14  1  0.50000000  0.58210677  0.22951180  1.0
  N  N15  1  -0.00000000  0.41789323  0.72951180  1.0
  N  N16  1  0.50000000  0.82349037  0.66541073  1.0
  N  N17  1  -0.00000000  0.17650963  0.16541073  1.0
  N  N18  1  0.50000000  0.42409452  0.73562433  1.0
  N  N19  1  -0.00000000  0.57590548  0.23562433  1.0
  N  N20  1  0.74676242  0.55386872  0.49330511  1.0
  N  N21  1  0.75323758  0.44613128  0.99330511  1.0
  N  N22  1  0.25323758  0.55386872  0.49330511  1.0
  N  N23  1  0.24676242  0.44613128  0.99330511  1.0
  N  N24  1  0.73731470  0.09535637  0.83021630  1.0
  N  N25  1  0.76268530  0.90464363  0.33021630  1.0
  N  N26  1  0.26268530  0.09535637  0.83021630  1.0
  N  N27  1  0.23731470  0.90464363  0.33021630  1.0
  N  N28  1  -0.00000000  0.19932021  0.47014986  1.0
  N  N29  1  0.50000000  0.80067979  0.97014986  1.0

Get direct link