ErAl3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862656 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

ErAl3

MP-ID

mp-862656

Elements

Sites

Density

5.5240

g/cm³

Volume

373.05

Å³

Cell a

12.3614

Cell b

12.3614

Cell c

12.3614

α Angle

28.22

β Angle

28.22

γ Angle

28.22

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
17.17	5.1637	6.3	(1,0,0)
17.71	5.0079	22.0	(1,1,0)
19.72	4.5015	43.6	(2,1,1)
19.72	4.5015	21.8	(1,1,2)
21.11	4.2086	31.7	(2,2,1)
24.44	3.6415	77.9	(3,2,2)
26.33	3.3853	23.8	(3,3,2)
26.33	3.3853	47.7	(3,2,3)
29.65	3.0131	100.0	(1,0,-1)
30.40	2.9401	13.1	(4,3,3)
30.40	2.9401	6.5	(3,3,4)
32.57	2.7496	17.7	(4,4,3)
34.46	2.6025	4.8	(1,1,-1)
34.75	2.5818	17.0	(2,0,0)
35.86	2.5040	50.3	(2,2,0)
36.68	2.4500	25.9	(3,1,1)
37.09	2.4241	1.5	(5,4,4)
37.93	2.3723	53.9	(5,5,5)
38.79	2.3215	69.8	(3,3,1)
40.06	2.2507	45.7	(4,2,2)
40.06	2.2507	22.9	(2,2,4)
42.98	2.1043	20.7	(4,4,2)
44.61	2.0311	25.5	(5,3,3)
46.09	1.9695	1.8	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.45783

eV/atom

Energy/atom

-13.98826

eV/atom

Energy above Hull

0.0025

eV/atom

Uncorrected Energy

-13.9883

eV/atom

Volume/atom

18.65

Å³

c/a Ratio

1.0000

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

76.785

GPa

G_VRH

56.514

GPa

Young's Modulus E

136.142

GPa

Poisson Ratio ν

0.204

Pugh Ratio K/G

1.359

Vickers Hardness Est.

11.801

GPa

Ductility

Ductile

Anisotropy

0.185

Lame λ

39.109

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 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

0.805

Family

Al-based Alloy

Matrix Element

Al · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1850

Homogeneous Poisson ν

0.2040

Debye Temperature

576.0

Sound Velocity

3,532.8

m/s

Homogeneity

0.2040

Related Tasks

Related computation task IDs (5)

aaadnlky aaadrcsy aaaelapb aaaetmfo aaafwwgc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862656

Reference Citation

The crystal structure and related material properties of ErAl3 were obtained from the Materials Project database (MP-ID: mp-862656, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_ErAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.36137364
_cell_length_b   12.36137364
_cell_length_c   12.36137266
_cell_angle_alpha   28.21641778
_cell_angle_beta   28.21641778
_cell_angle_gamma   28.21641792
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErAl3
_chemical_formula_sum   'Er5 Al15'
_cell_volume   373.05408013
_cell_formula_units_Z   5
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  -0.00000000  0.00000000  1.0
  Er  Er1  1  0.13126877  0.13126877  0.13126877  1.0
  Er  Er2  1  0.86873123  0.86873123  0.86873123  1.0
  Er  Er3  1  0.40000105  0.40000105  0.40000105  1.0
  Er  Er4  1  0.59999895  0.59999895  0.59999895  1.0
  Al  Al5  1  0.12894616  0.63573676  0.63573676  1.0
  Al  Al6  1  0.63573676  0.63573676  0.12894616  1.0
  Al  Al7  1  0.63573676  0.12894616  0.63573676  1.0
  Al  Al8  1  0.36426324  0.87105384  0.36426324  1.0
  Al  Al9  1  0.36426324  0.36426324  0.87105384  1.0
  Al  Al10  1  0.87105384  0.36426324  0.36426324  1.0
  Al  Al11  1  0.43229601  0.88319148  0.88319148  1.0
  Al  Al12  1  0.88319148  0.88319148  0.43229601  1.0
  Al  Al13  1  0.88319148  0.43229601  0.88319148  1.0
  Al  Al14  1  0.11680852  0.56770399  0.11680852  1.0
  Al  Al15  1  0.11680852  0.11680852  0.56770399  1.0
  Al  Al16  1  0.56770399  0.11680852  0.11680852  1.0
  Al  Al17  1  0.50000000  0.50000000  0.00000000  1.0
  Al  Al18  1  0.50000000  -0.00000000  0.50000000  1.0
  Al  Al19  1  -0.00000000  0.50000000  0.50000000  1.0

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