YAs3

Traditional Materials TRA

MP-ID: mp-980750 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

YAs3

MP-ID

mp-980750

Elements

Sites

Density

5.9519

g/cm³

Volume

175.02

Å³

Cell a

6.0255

Cell b

6.0255

Cell c

5.5664

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
16.99	5.2183	8.3	(1,0,-1,0)
32.16	2.7832	38.8	(0,0,0,2)
34.37	2.6091	22.6	(2,0,-2,0)
36.59	2.4557	2.3	(1,0,-1,2)
38.09	2.3625	100.0	(2,0,-2,1)
46.02	1.9723	2.3	(3,-1,-2,0)
47.78	1.9035	17.5	(2,0,-2,2)
49.00	1.8591	3.5	(3,-1,-2,1)
55.33	1.6603	5.4	(3,0,-3,1)
57.25	1.6092	2.3	(3,-1,-2,2)
61.31	1.5121	24.1	(2,0,-2,3)
61.56	1.5064	13.4	(4,-2,-2,0)
67.28	1.3916	4.4	(0,0,0,4)
69.56	1.3514	1.2	(3,-1,-2,3)
71.17	1.3248	17.2	(4,-2,-2,2)
72.45	1.3046	1.7	(4,0,-4,0)
74.74	1.2702	10.6	(4,0,-4,1)
74.82	1.2690	2.2	(3,0,-3,3)
77.78	1.2279	4.1	(2,0,-2,4)
80.18	1.1972	2.1	(5,-2,-3,0)
81.48	1.1812	2.4	(4,0,-4,2)
82.40	1.1704	1.2	(5,-2,-3,1)
87.42	1.1156	2.2	(5,-1,-4,1)
89.02	1.0997	3.4	(5,-2,-3,2)

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Energy Properties

Formation Energy/atom

-0.62405

eV/atom

Energy/atom

-16.73310

eV/atom

Energy above Hull

0.2850

eV/atom

Uncorrected Energy

-5.6001

eV/atom

Volume/atom

21.88

Å³

c/a Ratio

0.9238

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.531

Family

Binary Alloy

Matrix Element

As · 0.750

Related Tasks

Related computation task IDs (5)

aaadofen aaadvsrf aaadxqqx aaaeqcya aaafibzt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980750

Reference Citation

The crystal structure and related material properties of YAs3 were obtained from the Materials Project database (MP-ID: mp-980750, 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_YAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02554385
_cell_length_b   6.02554385
_cell_length_c   5.56636800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAs3
_chemical_formula_sum   'Y2 As6'
_cell_volume   175.02297277
_cell_formula_units_Z   2
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
  Y  Y0  1  0.33333300  0.66666700  0.75000000  1.0
  Y  Y1  1  0.66666700  0.33333300  0.25000000  1.0
  As  As2  1  0.18609700  0.37219500  0.25000000  1.0
  As  As3  1  0.62780500  0.81390300  0.25000000  1.0
  As  As4  1  0.18609700  0.81390300  0.25000000  1.0
  As  As5  1  0.81390300  0.62780500  0.75000000  1.0
  As  As6  1  0.37219500  0.18609700  0.75000000  1.0
  As  As7  1  0.81390300  0.18609700  0.75000000  1.0

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