Na4Al3Si3ClO12

Elasticity Data ELA

MP-ID: mp-23145 · Space group: P-43n (#218)

Materials Project API

Basic Information

Formula

Na4Al3Si3ClO12

MP-ID

mp-23145

Elements

Sites

Density

2.3089

g/cm³

Volume

697.06

Å³

Cell a

8.8666

Cell b

8.8666

Cell c

8.8666

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-43n

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Cubic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.13	6.2696	31.1	(1,1,0)
20.03	4.4333	5.6	(2,0,0)
22.42	3.9653	1.0	(2,1,0)
24.59	3.6198	100.0	(2,1,1)
31.92	2.8039	8.6	(3,1,0)
35.06	2.5596	19.1	(2,2,2)
37.97	2.3697	23.0	(3,2,1)
40.70	2.2167	1.2	(4,0,0)
43.29	2.0899	34.2	(3,3,0)
45.76	1.9826	5.6	(4,2,0)
48.14	1.8904	3.8	(3,3,2)
50.42	1.8099	4.0	(4,2,2)
52.63	1.7389	3.3	(5,1,0)
56.88	1.6188	3.1	(5,2,1)
58.92	1.5674	13.0	(4,4,0)
60.93	1.5206	6.4	(5,3,0)
62.89	1.4778	11.7	(6,0,0)
64.82	1.4384	13.1	(6,1,1)
68.59	1.3681	4.7	(5,4,1)
70.44	1.3367	3.7	(6,2,2)
72.27	1.3073	5.0	(6,3,1)
74.08	1.2798	3.5	(4,4,4)
79.42	1.2066	12.1	(6,3,3)
82.93	1.1642	2.3	(7,3,0)

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Energy Properties

Formation Energy/atom

-3.05443

eV/atom

Energy/atom

-7.14590

eV/atom

Energy above Hull

0.0018

eV/atom

Uncorrected Energy

-8.9658

eV/atom

Volume/atom

15.15

Å³

c/a Ratio

Electronic Properties

Metallic

Non-metal

Band Gap

4.698

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

56.124

GPa

G_VRH

31.020

GPa

Young's Modulus E

78.582

GPa

Poisson Ratio ν

0.267

Pugh Ratio K/G

1.809

Vickers Hardness Est.

4.453

GPa

Ductility

Brittle

Anisotropy

0.254

Lame λ

35.444

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.522

Element Family

Metalloid-Nonmetal

Solute Fraction

0.478

Interstitial Fraction

0.130

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2540

Homogeneous Poisson ν

0.2670

Debye Temperature

605.7

Sound Velocity

4,077.3

m/s

Homogeneity

0.2670

Related Tasks

Related computation task IDs (6)

aaaclpiy aaadnqfy aaadrise aaaerxey aaafiukh aaagjdow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-23145

Reference Citation

The crystal structure and related material properties of Na4Al3Si3ClO12 were obtained from the Materials Project database (MP-ID: mp-23145, database version v2026.09.28).

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

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Raw CIF Data

# generated using pymatgen
data_Na4Al3Si3ClO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86659250
_cell_length_b   8.86659250
_cell_length_c   8.86659250
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4Al3Si3ClO12
_chemical_formula_sum   'Na8 Al6 Si6 Cl2 O24'
_cell_volume   697.06013732
_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
  Na  Na0  1  0.32200688  0.32200688  0.67799312  1.0
  Na  Na1  1  0.67799312  0.32200688  0.32200688  1.0
  Na  Na2  1  0.67799312  0.67799312  0.67799312  1.0
  Na  Na3  1  0.17799312  0.17799312  0.17799312  1.0
  Na  Na4  1  0.17799312  0.82200688  0.82200688  1.0
  Na  Na5  1  0.82200688  0.82200688  0.17799312  1.0
  Na  Na6  1  0.32200688  0.67799312  0.32200688  1.0
  Na  Na7  1  0.82200688  0.17799312  0.82200688  1.0
  Al  Al8  1  0.50000000  0.75000000  0.00000000  1.0
  Al  Al9  1  0.25000000  0.00000000  0.50000000  1.0
  Al  Al10  1  -0.00000000  0.50000000  0.25000000  1.0
  Al  Al11  1  0.50000000  0.25000000  0.00000000  1.0
  Al  Al12  1  -0.00000000  0.50000000  0.75000000  1.0
  Al  Al13  1  0.75000000  0.00000000  0.50000000  1.0
  Si  Si14  1  0.50000000  0.00000000  0.25000000  1.0
  Si  Si15  1  -0.00000000  0.25000000  0.50000000  1.0
  Si  Si16  1  0.25000000  0.50000000  0.00000000  1.0
  Si  Si17  1  -0.00000000  0.75000000  0.50000000  1.0
  Si  Si18  1  0.50000000  0.00000000  0.75000000  1.0
  Si  Si19  1  0.75000000  0.50000000  0.00000000  1.0
  Cl  Cl20  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl21  1  -0.00000000  0.00000000  0.00000000  1.0
  O  O22  1  0.36116784  0.06400516  0.64895023  1.0
  O  O23  1  0.86116784  0.85104977  0.43599484  1.0
  O  O24  1  0.64895023  0.36116784  0.06400516  1.0
  O  O25  1  0.43599484  0.13883216  0.14895023  1.0
  O  O26  1  0.13883216  0.85104977  0.56400516  1.0
  O  O27  1  0.06400516  0.35104977  0.63883216  1.0
  O  O28  1  0.63883216  0.93599484  0.64895023  1.0
  O  O29  1  0.13883216  0.14895023  0.43599484  1.0
  O  O30  1  0.56400516  0.86116784  0.14895023  1.0
  O  O31  1  0.64895023  0.63883216  0.93599484  1.0
  O  O32  1  0.36116784  0.93599484  0.35104977  1.0
  O  O33  1  0.14895023  0.56400516  0.86116784  1.0
  O  O34  1  0.35104977  0.63883216  0.06400516  1.0
  O  O35  1  0.14895023  0.43599484  0.13883216  1.0
  O  O36  1  0.06400516  0.64895023  0.36116784  1.0
  O  O37  1  0.56400516  0.13883216  0.85104977  1.0
  O  O38  1  0.93599484  0.64895023  0.63883216  1.0
  O  O39  1  0.86116784  0.14895023  0.56400516  1.0
  O  O40  1  0.85104977  0.43599484  0.86116784  1.0
  O  O41  1  0.93599484  0.35104977  0.36116784  1.0
  O  O42  1  0.85104977  0.56400516  0.13883216  1.0
  O  O43  1  0.35104977  0.36116784  0.93599484  1.0
  O  O44  1  0.63883216  0.06400516  0.35104977  1.0
  O  O45  1  0.43599484  0.86116784  0.85104977  1.0

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