NaAs

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1009223 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

NaAs

MP-ID

mp-1009223

Elements

Sites

Density

3.9423

g/cm³

Volume

41.24

Å³

Cell a

3.0279

Cell b

3.0279

Cell c

4.4984

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 18)

2θ	d (Å)	I	hkl
19.74	4.4984	30.6	(0,0,1)
29.50	3.0279	22.4	(1,0,0)
35.75	2.5119	100.0	(1,0,1)
40.09	2.2492	18.1	(0,0,2)
42.21	2.1410	31.1	(1,1,0)
47.00	1.9332	12.5	(1,1,1)
50.55	1.8056	10.1	(1,0,2)
59.62	1.5508	21.6	(1,1,2)
61.22	1.5139	9.9	(2,0,0)
61.88	1.4995	1.4	(0,0,3)
65.00	1.4349	4.9	(2,0,1)
69.41	1.3541	4.1	(2,1,0)
70.02	1.3437	13.0	(1,0,3)
72.96	1.2966	23.0	(2,1,1)
75.73	1.2559	10.3	(2,0,2)
77.76	1.2282	3.1	(1,1,3)
83.29	1.1601	5.3	(2,1,2)
86.55	1.1246	1.8	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.36691

eV/atom

Energy/atom

-9.50276

eV/atom

Energy above Hull

0.1524

eV/atom

Uncorrected Energy

-3.2251

eV/atom

Volume/atom

20.62

Å³

c/a Ratio

1.4857

Electronic Properties

Metallic

Metal

Band Gap

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

42.172

GPa

G_VRH

26.894

GPa

Young's Modulus E

66.538

GPa

Poisson Ratio ν

0.237

Pugh Ratio K/G

1.568

Vickers Hardness Est.

5.106

GPa

Ductility

Ductile

Anisotropy

1.300

Lame λ

24.243

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.443

Family

Binary Alloy

Matrix Element

Na · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3000

Homogeneous Poisson ν

0.2370

Debye Temperature

509.4

Sound Velocity

2,895.3

m/s

Homogeneity

0.2370

Related Tasks

Related computation task IDs (5)

aaaciedc aaaddcez aaadrivx aaaeryiz aaafiucu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1009223

Reference Citation

The crystal structure and related material properties of NaAs were obtained from the Materials Project database (MP-ID: mp-1009223, 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_NaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02787200
_cell_length_b   3.02787200
_cell_length_c   4.49839100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAs
_chemical_formula_sum   'Na1 As1'
_cell_volume   41.24128849
_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  0.00000000  0.00000000  0.00000000  1.0
  As  As1  1  0.50000000  0.50000000  0.50000000  1.0

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