BaAl2B2O7

Elasticity Data ELA

MP-ID: mp-9844 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

BaAl2B2O7

MP-ID

mp-9844

Elements

Sites

Density

2.9343

g/cm³

Volume

183.87

Å³

Cell a

8.8092

Cell b

8.8092

Cell c

8.8092

α Angle

33.34

β Angle

33.34

γ Angle

33.34

Space Group

R32

Point Group

Crystal System

Trigonal

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
10.64	8.3118	100.0	(1,1,1)
20.60	4.3110	5.2	(1,0,0)
21.52	4.1299	66.6	(1,1,0)
24.86	3.5822	76.1	(2,1,1)
27.11	3.2897	40.2	(2,2,1)
32.31	2.7706	1.9	(3,3,3)
32.40	2.7629	53.0	(3,2,2)
35.35	2.5390	6.3	(3,3,2)
35.35	2.5390	12.6	(3,2,3)
35.52	2.5270	34.4	(1,0,-1)
37.19	2.4178	10.0	(2,1,0)
37.19	2.4178	5.0	(2,0,1)
41.42	2.1801	10.5	(1,1,-1)
41.69	2.1666	8.1	(4,3,3)
41.84	2.1592	12.6	(3,2,1)
41.84	2.1592	6.3	(3,1,2)
41.91	2.1555	9.5	(0,0,2)
41.91	2.1555	19.1	(2,0,0)
43.55	2.0780	8.4	(4,4,4)
43.84	2.0649	3.5	(2,2,0)
43.84	2.0649	7.0	(2,0,2)
45.04	2.0129	9.4	(4,4,3)
45.25	2.0040	1.8	(1,1,3)
45.25	2.0040	3.5	(3,1,1)

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Energy Properties

Formation Energy/atom

-3.25228

eV/atom

Energy/atom

-8.03600

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.6353

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

4.649

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

88.056

GPa

G_VRH

30.704

GPa

Young's Modulus E

82.521

GPa

Poisson Ratio ν

0.344

Pugh Ratio K/G

2.868

Vickers Hardness Est.

1.322

GPa

Ductility

Brittle

Anisotropy

2.491

Lame λ

67.587

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

2.4910

Homogeneous Poisson ν

0.3440

Debye Temperature

708.1

Sound Velocity

3,633.9

m/s

Homogeneity

0.3440

Related Tasks

Related computation task IDs (6)

aaabncxe aaaclssd aaaddomy aaaenofe aaaeznqa aaafinpp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9844

Reference Citation

The crystal structure and related material properties of BaAl2B2O7 were obtained from the Materials Project database (MP-ID: mp-9844, 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_BaAl2B2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80915380
_cell_length_b   8.80915380
_cell_length_c   8.80915397
_cell_angle_alpha   33.34059099
_cell_angle_beta   33.34059099
_cell_angle_gamma   33.34058731
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2B2O7
_chemical_formula_sum   'Ba1 Al2 B2 O7'
_cell_volume   183.86878729
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.56782500  0.56782500  0.56782500  1.0
  Al  Al2  1  0.43217500  0.43217500  0.43217500  1.0
  B  B3  1  0.73777500  0.73777500  0.73777500  1.0
  B  B4  1  0.26222500  0.26222500  0.26222500  1.0
  O  O5  1  0.95940800  0.48373800  0.35231600  1.0
  O  O6  1  0.48373800  0.35231600  0.95940800  1.0
  O  O7  1  0.35231600  0.95940800  0.48373800  1.0
  O  O8  1  0.50000000  0.50000000  0.50000000  1.0
  O  O9  1  0.51626200  0.04059200  0.64768400  1.0
  O  O10  1  0.04059200  0.64768400  0.51626200  1.0
  O  O11  1  0.64768400  0.51626200  0.04059200  1.0

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