Cs2NaAlH6

弹性数据 ELA

MP-ID: mp-989642 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2NaAlH6

MP-ID

mp-989642

Elements

Sites

Density

3.3306

g/cm³

Volume

160.46

Å³

Cell a

6.0995

Cell b

6.0995

Cell c

6.0995

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 13)

2θ	d (Å)	I	hkl
20.59	4.3130	51.2	(1,1,0)
29.28	3.0497	100.0	(2,1,1)
36.07	2.4901	18.3	(2,2,2)
41.89	2.1565	19.5	(2,2,0)
47.12	1.9288	23.6	(3,2,1)
51.93	1.7608	39.1	(3,3,2)
60.74	1.5249	12.6	(4,2,2)
64.86	1.4377	11.7	(4,3,3)
68.84	1.3639	17.0	(4,3,1)
72.72	1.3004	7.0	(4,4,2)
76.51	1.2450	4.2	(4,4,4)
80.25	1.1962	5.3	(5,3,2)
83.95	1.1527	19.9	(5,4,3)

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Energy Properties

Formation Energy/atom

-0.31407

eV/atom

Energy/atom

-3.04149

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-2.9341

eV/atom

Volume/atom

16.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.136

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

23.548

GPa

G_VRH

15.331

GPa

Young's Modulus E

37.792

GPa

Poisson Ratio ν

0.233

Pugh Ratio K/G

1.536

Vickers Hardness Est.

2.978

GPa

Ductility

Ductile

Anisotropy

1.344

Lame λ

13.327

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3440

Homogeneous Poisson ν

0.2330

Debye Temperature

521.9

Sound Velocity

2,377.1

m/s

Homogeneity

0.2330

Related Tasks

Related computation task IDs (5)

aaadojcq aaadvdmf aaaecmmh aaaepkpb aaafbfho

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989642

Reference Citation

The crystal structure and related material properties of Cs2NaAlH6 were obtained from the Materials Project database (MP-ID: mp-989642, 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_Cs2NaAlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09944511
_cell_length_b   6.09944511
_cell_length_c   6.09944511
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2NaAlH6
_chemical_formula_sum   'Cs2 Na1 Al1 H6'
_cell_volume   160.45600855
_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
  Cs  Cs0  1  0.25000000  0.25000000  0.25000000  1.0
  Cs  Cs1  1  0.75000000  0.75000000  0.75000000  1.0
  Na  Na2  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al3  1  0.00000000  0.00000000  0.00000000  1.0
  H  H4  1  0.20875500  0.79124500  0.79124500  1.0
  H  H5  1  0.20875500  0.79124500  0.20875500  1.0
  H  H6  1  0.79124500  0.20875500  0.79124500  1.0
  H  H7  1  0.79124500  0.79124500  0.20875500  1.0
  H  H8  1  0.20875500  0.20875500  0.79124500  1.0
  H  H9  1  0.79124500  0.20875500  0.20875500  1.0

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