RbNaH2

弹性数据 ELA

MP-ID: mp-999274 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

RbNaH2

MP-ID

mp-999274

Elements

Sites

Density

2.0691

g/cm³

Volume

88.66

Å³

Cell a

3.9753

Cell b

3.9753

Cell c

5.6104

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
15.80	5.6104	30.7	(0,0,1)
22.36	3.9753	27.5	(1,0,0)
27.50	3.2436	100.0	(1,0,1)
31.84	2.8109	38.2	(1,1,0)
31.90	2.8052	19.0	(0,0,2)
35.73	2.5132	16.3	(1,1,1)
39.31	2.2920	12.5	(1,0,2)
45.64	1.9876	13.3	(2,0,0)
45.69	1.9856	26.6	(1,1,2)
48.60	1.8735	6.7	(2,0,1)
48.69	1.8701	1.7	(0,0,3)
51.40	1.7778	5.7	(2,1,0)
54.12	1.6948	29.5	(2,1,1)
54.20	1.6922	14.7	(1,0,3)
56.76	1.6218	13.5	(2,0,2)
59.36	1.5570	3.8	(1,1,3)
61.78	1.5016	6.7	(2,1,2)
66.53	1.4055	4.1	(2,2,0)
66.68	1.4026	2.0	(0,0,4)
68.87	1.3633	2.5	(2,2,1)
68.94	1.3620	2.5	(2,0,3)
71.15	1.3251	1.1	(3,0,0)
71.30	1.3227	2.3	(1,0,4)
73.42	1.2896	5.8	(3,0,1)

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Energy Properties

Formation Energy/atom

-0.14441

eV/atom

Energy/atom

-2.42255

eV/atom

Energy above Hull

0.1052

eV/atom

Uncorrected Energy

-2.3331

eV/atom

Volume/atom

22.17

Å³

c/a Ratio

1.4113

Electronic Properties

Metallic

Non-metal

Band Gap

2.090

Direct Gap

Yes

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

14.995

GPa

G_VRH

10.939

GPa

Young's Modulus E

26.398

GPa

Poisson Ratio ν

0.207

Pugh Ratio K/G

1.371

Vickers Hardness Est.

2.605

GPa

Ductility

Ductile

Anisotropy

0.005

Lame λ

7.702

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0050

Homogeneous Poisson ν

0.2070

Debye Temperature

454.2

Sound Velocity

2,540.2

m/s

Homogeneity

0.2070

Related Tasks

Related computation task IDs (5)

aaaciqpn aaadcwbr aaadtnss aaaeoteb aaafbrfv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999274

Reference Citation

The crystal structure and related material properties of RbNaH2 were obtained from the Materials Project database (MP-ID: mp-999274, 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_RbNaH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97527500
_cell_length_b   3.97527500
_cell_length_c   5.61041100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbNaH2
_chemical_formula_sum   'Rb1 Na1 H2'
_cell_volume   88.66026649
_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
  Rb  Rb0  1  0.50000000  0.50000000  0.00000000  1.0
  Na  Na1  1  0.00000000  0.00000000  0.50000000  1.0
  H  H2  1  0.00000000  0.00000000  0.00000000  1.0
  H  H3  1  0.50000000  0.50000000  0.50000000  1.0

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