BaNaScSi2O7

Elasticity Data ELA

MP-ID: mp-866298 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

BaNaScSi2O7

MP-ID

mp-866298

Elements

Sites

Density

3.7427

g/cm³

Volume

331.37

Å³

Cell a

5.6915

Cell b

6.9141

Cell c

8.9298

α Angle

70.56

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
10.51	8.4206	100.0	(0,0,1)
13.58	6.5199	11.0	(0,1,0)
20.72	4.2877	3.3	(1,1,0)
20.96	4.2377	5.1	(0,1,2)
21.09	4.2118	13.7	(1,1,1)
21.10	4.2103	2.1	(0,0,2)
25.29	3.5218	52.4	(1,1,-1)
25.81	3.4514	4.2	(0,2,1)
26.22	3.3990	35.5	(1,1,2)
26.33	3.3848	10.9	(1,0,2)
27.36	3.2599	14.3	(0,2,0)
28.51	3.1310	16.5	(0,2,2)
30.18	2.9608	27.8	(0,1,3)
30.29	2.9512	40.2	(1,2,1)
31.44	2.8458	39.1	(2,0,0)
31.63	2.8288	1.4	(1,2,0)
31.88	2.8069	1.8	(0,0,3)
32.59	2.7477	6.8	(0,2,-1)
32.64	2.7433	24.0	(1,2,2)
32.92	2.7211	53.0	(1,1,-2)
33.23	2.6960	7.6	(2,0,1)
34.14	2.6266	3.1	(1,1,3)
34.38	2.6082	1.6	(2,1,0)
34.54	2.5970	2.5	(0,2,3)

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Energy Properties

Formation Energy/atom

-3.33873

eV/atom

Energy/atom

-7.92869

eV/atom

Energy above Hull

0.0039

eV/atom

Uncorrected Energy

-7.5279

eV/atom

Volume/atom

13.81

Å³

c/a Ratio

1.5690

Electronic Properties

Metallic

Non-metal

Band Gap

4.595

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

88.541

GPa

G_VRH

48.571

GPa

Young's Modulus E

123.187

GPa

Poisson Ratio ν

0.268

Pugh Ratio K/G

1.823

Vickers Hardness Est.

6.604

GPa

Ductility

Brittle

Anisotropy

0.586

Lame λ

56.160

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.167

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5860

Homogeneous Poisson ν

0.2680

Debye Temperature

717.8

Sound Velocity

4,008.0

m/s

Homogeneity

0.2680

Related Tasks

Related computation task IDs (5)

aaadardc aaadnkuc aaadrjgq aaaetnph aaafboqf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866298

Reference Citation

The crystal structure and related material properties of BaNaScSi2O7 were obtained from the Materials Project database (MP-ID: mp-866298, 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_BaNaScSi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69153700
_cell_length_b   6.91413700
_cell_length_c   8.92983934
_cell_angle_alpha   70.55710866
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaScSi2O7
_chemical_formula_sum   'Ba2 Na2 Sc2 Si4 O14'
_cell_volume   331.36816907
_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  0.25000000  0.79431700  0.53377300  1.0
  Ba  Ba1  1  0.75000000  0.20568300  0.46622700  1.0
  Na  Na2  1  0.75000000  0.23060000  0.99838800  1.0
  Na  Na3  1  0.25000000  0.76940000  0.00161200  1.0
  Sc  Sc4  1  0.75000000  0.79844800  0.26524500  1.0
  Sc  Sc5  1  0.25000000  0.20155200  0.73475500  1.0
  Si  Si6  1  0.75000000  0.86017900  0.84326100  1.0
  Si  Si7  1  0.25000000  0.13982100  0.15673900  1.0
  Si  Si8  1  0.75000000  0.55274200  0.68066800  1.0
  Si  Si9  1  0.25000000  0.44725800  0.31933200  1.0
  O  O10  1  0.75000000  0.61500700  0.84745000  1.0
  O  O11  1  0.25000000  0.38499300  0.15255000  1.0
  O  O12  1  0.99110300  0.96572800  0.74889600  1.0
  O  O13  1  0.49110300  0.03427200  0.25110400  1.0
  O  O14  1  0.00889700  0.03427200  0.25110400  1.0
  O  O15  1  0.50889700  0.96572800  0.74889600  1.0
  O  O16  1  0.75000000  0.86349600  0.02425800  1.0
  O  O17  1  0.25000000  0.13650400  0.97574200  1.0
  O  O18  1  0.75000000  0.76177100  0.52373100  1.0
  O  O19  1  0.25000000  0.23822900  0.47626900  1.0
  O  O20  1  0.51328600  0.41887700  0.68676000  1.0
  O  O21  1  0.01328600  0.58112300  0.31324000  1.0
  O  O22  1  0.48671400  0.58112300  0.31324000  1.0
  O  O23  1  0.98671400  0.41887700  0.68676000  1.0

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