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BaNa2Mg(PO4)2

Elasticity Data ELA

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

Basic Information

Formula
BaNa2Mg(PO4)2
MP-ID
mp-1019551
Elements
5
Sites
14
Density
3.7232
g/cm³
Volume
177.31
ų
Cell a
5.3838
Å
Cell b
5.3838
Å
Cell c
7.0634
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
1.3120

Electronic Properties

Metallic
Non-metal
Band Gap
4.887
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
82.728
GPa
GVRH
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 AU
0.1000
Homogeneous Poisson ν
0.2630
Debye Temperature
724.2
K
Sound Velocity
3,929.5
m/s
Homogeneity
0.2630

Related Tasks

Related computation task IDs (2)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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