NaLiICl

弹性数据 ELA

MP-ID: mp-1002069 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

NaLiICl

MP-ID

mp-1002069

Elements

Sites

Density

3.0686

g/cm³

Volume

104.05

Å³

Cell a

4.0916

Cell b

4.0916

Cell c

6.2153

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
14.25	6.2153	26.6	(0,0,1)
21.72	4.0916	50.7	(1,0,0)
26.07	3.4176	100.0	(1,0,1)
28.73	3.1077	40.8	(0,0,2)
30.91	2.8932	67.0	(1,1,0)
34.18	2.6230	13.6	(1,1,1)
36.30	2.4748	28.2	(1,0,2)
42.70	2.1176	53.0	(1,1,2)
43.69	2.0718	1.8	(0,0,3)
44.27	2.0458	23.8	(2,0,0)
46.75	1.9433	6.0	(2,0,1)
49.30	1.8483	16.3	(1,0,3)
49.83	1.8298	11.5	(2,1,0)
52.10	1.7553	27.5	(2,1,1)
53.64	1.7088	26.3	(2,0,2)
54.47	1.6845	3.9	(1,1,3)
58.54	1.5768	14.2	(2,1,2)
59.49	1.5538	4.8	(0,0,4)
63.95	1.4557	2.5	(2,0,3)
64.11	1.4526	5.4	(1,0,4)
64.41	1.4466	7.4	(2,2,0)
66.34	1.4090	2.3	(2,2,1)
68.40	1.3715	12.1	(2,1,3)
68.55	1.3689	12.2	(1,1,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.60510

eV/atom

Energy/atom

-3.26089

eV/atom

Energy above Hull

0.1903

eV/atom

Uncorrected Energy

-3.1074

eV/atom

Volume/atom

26.01

Å³

c/a Ratio

1.5190

Electronic Properties

Metallic

Non-metal

Band Gap

4.187

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

20.106

GPa

G_VRH

11.883

GPa

Young's Modulus E

29.782

GPa

Poisson Ratio ν

0.253

Pugh Ratio K/G

1.692

Vickers Hardness Est.

1.599

GPa

Ductility

Ductile

Anisotropy

0.338

Lame λ

12.184

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.250

Element Family

Alkali-AlkEarth

Solute Fraction

0.750

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3380

Homogeneous Poisson ν

0.2530

Debye Temperature

408.1

Sound Velocity

2,185.5

m/s

Homogeneity

0.2530

Related Tasks

Related computation task IDs (2)

aaacfakv aaadyhaa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1002069

Reference Citation

The crystal structure and related material properties of NaLiICl were obtained from the Materials Project database (MP-ID: mp-1002069, 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_NaLiICl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09163600
_cell_length_b   4.09163600
_cell_length_c   6.21534400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiICl
_chemical_formula_sum   'Na1 Li1 I1 Cl1'
_cell_volume   104.05408932
_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
  Na  Na0  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.00000000  1.0
  I  I2  1  0.50000000  0.50000000  0.00000000  1.0
  Cl  Cl3  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link