Zr3As2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972228 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Zr3As2

MP-ID

mp-972228

Elements

Sites

Density

6.9559

g/cm³

Volume

404.41

Å³

Cell a

10.5876

Cell b

3.7639

Cell c

10.1483

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
18.91	4.6936	2.6	(2,0,1)
19.40	4.5758	1.9	(1,0,2)
24.30	3.6631	5.4	(2,0,2)
25.24	3.5290	13.0	(0,1,1)
26.63	3.3479	10.5	(1,1,1)
29.11	3.0676	19.5	(2,1,0)
30.44	2.9364	27.6	(2,1,1)
30.76	2.9068	39.8	(1,1,2)
30.86	2.8973	42.8	(3,0,2)
31.38	2.8505	2.9	(2,0,3)
33.87	2.6469	6.4	(4,0,0)
34.16	2.6251	63.6	(2,1,2)
35.04	2.5612	53.2	(4,0,1)
35.69	2.5160	91.8	(0,1,3)
35.99	2.4955	69.3	(3,1,1)
36.42	2.4672	43.0	(1,0,4)
36.71	2.4478	75.7	(1,1,3)
38.36	2.3468	25.9	(4,0,2)
39.24	2.2959	100.0	(3,1,2)
39.38	2.2879	45.5	(2,0,4)
39.66	2.2724	1.0	(2,1,3)
41.72	2.1651	1.5	(4,1,0)
42.70	2.1175	29.7	(4,1,1)
43.67	2.0729	22.2	(5,0,1)

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Energy Properties

Formation Energy/atom

-1.04988

eV/atom

Energy/atom

-8.04655

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7393

eV/atom

Volume/atom

20.22

Å³

c/a Ratio

0.9585

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

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

125.408

GPa

G_VRH

62.953

GPa

Young's Modulus E

161.787

GPa

Poisson Ratio ν

0.285

Pugh Ratio K/G

1.992

Vickers Hardness Est.

7.075

GPa

Ductility

Brittle

Anisotropy

0.400

Lame λ

83.439

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.752

Family

Zr-based Alloy

Matrix Element

Zr · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4000

Homogeneous Poisson ν

0.2850

Debye Temperature

423.8

Sound Velocity

3,354.0

m/s

Homogeneity

0.2850

Related Tasks

Related computation task IDs (5)

aaadnjgv aaadrczz aaaelkqg aaaetlaq aaafayla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972228

Reference Citation

The crystal structure and related material properties of Zr3As2 were obtained from the Materials Project database (MP-ID: mp-972228, 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_Zr3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.58756438
_cell_length_b   3.76391103
_cell_length_c   10.14826188
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3As2
_chemical_formula_sum   'Zr12 As8'
_cell_volume   404.41483585
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.21525809  0.24999800  0.20371304  1.0
  Zr  Zr1  1  0.28474191  0.74999900  0.70371204  1.0
  Zr  Zr2  1  0.71525809  0.24999800  0.29628796  1.0
  Zr  Zr3  1  0.78474191  0.74999900  0.79628796  1.0
  Zr  Zr4  1  0.12418773  0.74999900  0.43253169  1.0
  Zr  Zr5  1  0.37581227  0.24999800  0.93253369  1.0
  Zr  Zr6  1  0.62418773  0.74999900  0.06746731  1.0
  Zr  Zr7  1  0.87581227  0.24999800  0.56746631  1.0
  Zr  Zr8  1  0.04427913  0.24999800  0.87459840  1.0
  Zr  Zr9  1  0.45572187  0.74999900  0.37459840  1.0
  Zr  Zr10  1  0.54427813  0.24999800  0.62540160  1.0
  Zr  Zr11  1  0.95572187  0.74999900  0.12540160  1.0
  As  As12  1  0.30569546  0.24999800  0.49923589  1.0
  As  As13  1  0.19430454  0.74999900  0.99923589  1.0
  As  As14  1  0.69430354  0.74999900  0.50076511  1.0
  As  As15  1  0.80569546  0.24999800  0.00076411  1.0
  As  As16  1  0.97217326  0.24999800  0.32086866  1.0
  As  As17  1  0.52782674  0.74999900  0.82086866  1.0
  As  As18  1  0.47217326  0.24999800  0.17913034  1.0
  As  As19  1  0.02782674  0.74999900  0.67913034  1.0

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