BaNa2Mg(PO4)2

Elasticity Data ELA

MP-ID: mp-1019551 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

BaNa2Mg(PO4)2

MP-ID

mp-1019551

Elements

Sites

Density

3.7232

g/cm³

Volume

177.31

Å³

Cell a

5.3838

Cell b

5.3838

Cell c

7.0634

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
12.53	7.0634	24.8	(0,0,0,1)
19.03	4.6626	44.3	(1,0,-1,0)
22.85	3.8912	79.0	(1,0,-1,1)
31.79	2.8153	100.0	(1,0,-1,2)
33.28	2.6919	95.8	(2,-1,-1,0)
35.69	2.5154	39.2	(2,-1,-1,1)
38.23	2.3545	21.7	(0,0,0,3)
40.76	2.2138	25.9	(2,0,-2,1)
42.21	2.1409	6.0	(1,1,-2,2)
42.21	2.1409	11.9	(2,-1,-1,2)
43.04	2.1017	9.9	(1,0,-1,3)
46.69	1.9456	38.6	(2,0,-2,2)
46.69	1.9456	19.3	(2,-2,0,2)
51.57	1.7722	15.3	(2,-1,-1,3)
51.77	1.7659	5.5	(0,0,0,4)
51.88	1.7623	3.3	(2,1,-3,0)
51.88	1.7623	6.6	(3,-1,-2,0)
53.60	1.7099	8.1	(3,-1,-2,1)
53.60	1.7099	4.0	(3,-2,-1,1)
55.66	1.6514	8.5	(1,0,-1,4)
58.54	1.5769	31.3	(3,-1,-2,2)
59.48	1.5542	16.5	(3,0,-3,0)
61.05	1.5179	5.0	(3,0,-3,1)
61.05	1.5179	2.5	(3,-3,0,1)

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Energy Properties

Formation Energy/atom

-2.95310

eV/atom

Energy/atom

-6.99935

eV/atom

Energy above Hull

0.0047

eV/atom

Uncorrected Energy

-6.6068

eV/atom

Volume/atom

12.66

Å³

c/a Ratio

1.3120

Electronic Properties

Metallic

Non-metal

Band Gap

4.887

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

82.728

GPa

G_VRH

46.497

GPa

Young's Modulus E

117.481

GPa

Poisson Ratio ν

0.263

Pugh Ratio K/G

1.779

Vickers Hardness Est.

6.632

GPa

Ductility

Brittle

Anisotropy

0.100

Lame λ

51.730

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1000

Homogeneous Poisson ν

0.2630

Debye Temperature

724.2

Sound Velocity

3,929.5

m/s

Homogeneity

0.2630

Related Tasks

Related computation task IDs (2)

aaadcxfo aaadszyj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019551

Reference Citation

The crystal structure and related material properties of BaNa2Mg(PO4)2 were obtained from the Materials Project database (MP-ID: mp-1019551, 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_BaNa2Mg(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38384342
_cell_length_b   5.38384342
_cell_length_c   7.06342900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999283
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Mg(PO4)2
_chemical_formula_sum   'Ba1 Na2 Mg1 P2 O8'
_cell_volume   177.30912554
_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  0.50000000  1.0
  Na  Na1  1  0.33333300  0.66666700  0.18092200  1.0
  Na  Na2  1  0.66666700  0.33333300  0.81907800  1.0
  Mg  Mg3  1  0.00000000  0.00000000  0.00000000  1.0
  P  P4  1  0.33333300  0.66666700  0.74320700  1.0
  P  P5  1  0.66666700  0.33333300  0.25679300  1.0
  O  O6  1  0.33333300  0.66666700  0.52536300  1.0
  O  O7  1  0.66666700  0.33333300  0.47463700  1.0
  O  O8  1  0.82293100  0.64586100  0.17868500  1.0
  O  O9  1  0.82293100  0.17706900  0.17868500  1.0
  O  O10  1  0.35413900  0.17706900  0.17868500  1.0
  O  O11  1  0.17706900  0.35413900  0.82131500  1.0
  O  O12  1  0.17706900  0.82293100  0.82131500  1.0
  O  O13  1  0.64586100  0.82293100  0.82131500  1.0

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