Mg3As2

Elasticity Data ELA

MP-ID: mp-7891 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Mg3As2

MP-ID

mp-7891

Elements

Sites

Density

3.4912

g/cm³

Volume

105.95

Å³

Cell a

4.2610

Cell b

4.2610

Cell c

6.7384

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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 24)

2θ	d (Å)	I	hkl
24.12	3.6901	39.0	(1,0,-1,0)
26.45	3.3692	32.1	(0,0,0,2)
27.56	3.2366	100.0	(1,0,-1,1)
36.10	2.4881	75.0	(1,0,-1,2)
42.43	2.1305	25.5	(1,1,-2,0)
42.43	2.1305	25.5	(2,-1,-1,0)
42.43	2.1305	25.5	(1,-2,1,0)
47.38	1.9187	45.7	(1,0,-1,3)
49.40	1.8451	3.6	(2,0,-2,0)
49.40	1.8451	1.8	(2,-2,0,0)
50.70	1.8007	10.5	(1,1,-2,2)
50.70	1.8007	21.1	(2,-1,-1,2)
51.34	1.7796	5.9	(2,0,-2,1)
51.34	1.7796	5.9	(0,2,-2,1)
51.34	1.7796	5.9	(2,-2,0,1)
54.47	1.6846	3.3	(0,0,0,4)
56.90	1.6183	12.9	(2,0,-2,2)
56.90	1.6183	6.5	(2,-2,0,2)
60.41	1.5325	4.0	(1,0,-1,4)
60.41	1.5325	2.0	(1,-1,0,4)
65.47	1.4257	5.7	(2,0,-2,3)
65.47	1.4257	5.7	(0,2,-2,3)
65.47	1.4257	5.7	(2,-2,0,3)
67.11	1.3947	1.4	(3,-2,-1,0)

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Energy Properties

Formation Energy/atom

-0.75604

eV/atom

Energy/atom

-9.14063

eV/atom

Energy above Hull

0.0315

eV/atom

Uncorrected Energy

-9.1406

eV/atom

Volume/atom

21.19

Å³

c/a Ratio

1.5814

Electronic Properties

Metallic

Non-metal

Band Gap

0.871

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

53.676

GPa

G_VRH

24.175

GPa

Young's Modulus E

63.058

GPa

Poisson Ratio ν

0.304

Pugh Ratio K/G

2.220

Vickers Hardness Est.

2.070

GPa

Ductility

Brittle

Anisotropy

1.683

Lame λ

37.559

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6830

Homogeneous Poisson ν

0.3040

Debye Temperature

458.9

Sound Velocity

2,940.8

m/s

Homogeneity

0.3040

Related Tasks

Related computation task IDs (3)

aaabmgtk aaacmwxi aaaegpaf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7891

Reference Citation

The crystal structure and related material properties of Mg3As2 were obtained from the Materials Project database (MP-ID: mp-7891, 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_Mg3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26097949
_cell_length_b   4.26097895
_cell_length_c   6.73838534
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998100
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3As2
_chemical_formula_sum   'Mg3 As2'
_cell_volume   105.95108046
_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
  Mg  Mg0  1  0.66666700  0.33333300  0.35725730  1.0
  Mg  Mg1  1  0.33333300  0.66666700  0.64274270  1.0
  Mg  Mg2  1  -0.00000000  0.00000000  0.00000000  1.0
  As  As3  1  0.66666700  0.33333300  0.76703904  1.0
  As  As4  1  0.33333300  0.66666700  0.23296096  1.0

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