Ba3MgNb2O9

弹性数据 ELA

MP-ID: mp-6474 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Ba3MgNb2O9

MP-ID

mp-6474

Elements

Sites

Density

5.9409

g/cm³

Volume

214.13

Å³

Cell a

5.8624

Cell b

5.8624

Cell c

7.1945

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

Yes

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
12.30	7.1945	3.6	(0,0,0,1)
17.47	5.0770	6.8	(1,0,-1,0)
21.42	4.1481	5.6	(1,-1,0,1)
21.42	4.1481	11.1	(1,0,-1,1)
24.75	3.5973	2.1	(0,0,0,2)
30.45	2.9352	100.0	(1,0,-1,2)
30.50	2.9312	66.7	(2,-1,-1,0)
30.50	2.9312	33.3	(1,1,-2,0)
33.00	2.7146	1.1	(2,-1,-1,1)
35.36	2.5385	1.0	(2,0,-2,0)
37.50	2.3982	6.6	(0,0,0,3)
37.57	2.3939	20.1	(2,0,-2,1)
39.66	2.2723	2.9	(2,-1,-1,2)
41.65	2.1684	1.5	(1,0,-1,3)
43.64	2.0741	65.7	(2,0,-2,2)
49.08	1.8561	3.2	(2,-1,-1,3)
49.14	1.8541	2.7	(3,-1,-2,1)
49.14	1.8541	1.3	(2,1,-3,1)
54.09	1.6954	6.7	(1,-1,0,4)
54.09	1.6954	13.4	(1,0,-1,4)
54.17	1.6931	26.5	(3,-1,-2,2)
54.17	1.6931	13.2	(2,1,-3,2)
54.20	1.6923	19.9	(3,0,-3,0)
61.93	1.4983	1.1	(3,-1,-2,3)

Get direct link

Energy Properties

Formation Energy/atom

-3.26605

eV/atom

Energy/atom

-8.07416

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.6620

eV/atom

Volume/atom

14.28

Å³

c/a Ratio

1.2272

Electronic Properties

Metallic

Non-metal

Band Gap

2.648

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

127.395

GPa

G_VRH

78.056

GPa

Young's Modulus E

194.454

GPa

Poisson Ratio ν

0.246

Pugh Ratio K/G

1.632

Vickers Hardness Est.

11.427

GPa

Ductility

Ductile

Anisotropy

0.134

Lame λ

75.358

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1340

Homogeneous Poisson ν

0.2460

Debye Temperature

759.5

Sound Velocity

4,022.1

m/s

Homogeneity

0.2460

Related Tasks

Related computation task IDs (3)

aaabonii aaadsmlf aaaeahvu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6474

Reference Citation

The crystal structure and related material properties of Ba3MgNb2O9 were obtained from the Materials Project database (MP-ID: mp-6474, 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_Ba3MgNb2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86239835
_cell_length_b   5.86239835
_cell_length_c   7.19450200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000396
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3MgNb2O9
_chemical_formula_sum   'Ba3 Mg1 Nb2 O9'
_cell_volume   214.13221183
_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
  Ba  Ba1  1  0.33333300  0.66666700  0.66800500  1.0
  Ba  Ba2  1  0.66666700  0.33333300  0.33199500  1.0
  Mg  Mg3  1  0.00000000  0.00000000  0.50000000  1.0
  Nb  Nb4  1  0.33333300  0.66666700  0.17929900  1.0
  Nb  Nb5  1  0.66666700  0.33333300  0.82070100  1.0
  O  O6  1  0.82871000  0.17129000  0.67379300  1.0
  O  O7  1  0.82871000  0.65742000  0.67379300  1.0
  O  O8  1  0.34258000  0.17129000  0.67379300  1.0
  O  O9  1  0.65742000  0.82871000  0.32620700  1.0
  O  O10  1  0.17129000  0.34258000  0.32620700  1.0
  O  O11  1  0.17129000  0.82871000  0.32620700  1.0
  O  O12  1  0.50000000  0.00000000  0.00000000  1.0
  O  O13  1  0.00000000  0.50000000  0.00000000  1.0
  O  O14  1  0.50000000  0.50000000  0.00000000  1.0

Get direct link