Er3As

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983604 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Er3As

MP-ID

mp-983604

Elements

Sites

Density

9.8385

g/cm³

Volume

97.34

Å³

Cell a

4.6000

Cell b

4.6000

Cell c

4.6000

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 14)

2θ	d (Å)	I	hkl
19.30	4.6000	6.8	(1,0,0)
27.42	3.2527	5.9	(1,1,0)
33.75	2.6558	100.0	(1,1,1)
39.17	2.3000	50.0	(2,0,0)
44.02	2.0572	3.4	(2,1,0)
48.47	1.8779	2.6	(2,1,1)
56.59	1.6263	34.4	(2,2,0)
60.37	1.5333	1.7	(2,2,1)
64.01	1.4546	1.2	(3,1,0)
67.54	1.3870	40.4	(3,1,1)
70.98	1.3279	11.6	(2,2,2)
77.67	1.2294	1.3	(3,2,1)
84.19	1.1500	5.6	(4,0,0)
87.42	1.1157	1.0	(3,2,2)

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Energy Properties

Formation Energy/atom

-0.51888

eV/atom

Energy/atom

-29.63984

eV/atom

Energy above Hull

0.3718

eV/atom

Uncorrected Energy

-4.9752

eV/atom

Volume/atom

24.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

56.983

GPa

G_VRH

18.755

GPa

Young's Modulus E

50.702

GPa

Poisson Ratio ν

0.352

Pugh Ratio K/G

3.038

Vickers Hardness Est.

0.028

GPa

Ductility

Brittle

Anisotropy

1.518

Lame λ

44.480

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 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

0.441

Family

Binary Alloy

Matrix Element

Er · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5180

Homogeneous Poisson ν

0.3520

Homogeneity

0.3520

Related Tasks

Related computation task IDs (5)

aaaddlws aaadoany aaadvzkt aaaetglj aaafjbdv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983604

Reference Citation

The crystal structure and related material properties of Er3As were obtained from the Materials Project database (MP-ID: mp-983604, 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_Er3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59999100
_cell_length_b   4.59999100
_cell_length_c   4.59999100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3As
_chemical_formula_sum   'Er3 As1'
_cell_volume   97.33542868
_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
  Er  Er0  1  0.00000000  0.50000000  0.50000000  1.0
  Er  Er1  1  0.50000000  0.00000000  0.50000000  1.0
  Er  Er2  1  0.50000000  0.50000000  0.00000000  1.0
  As  As3  1  0.00000000  0.00000000  0.00000000  1.0

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