ErAl3

Traditional Materials TRA

MP-ID: mp-1184171 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ErAl3

MP-ID

mp-1184171

Elements

Sites

Density

5.4434

g/cm³

Volume

151.43

Å³

Cell a

6.1739

Cell b

6.1739

Cell c

4.5875

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

Yes

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
16.58	5.3467	27.7	(1,0,-1,0)
25.59	3.4816	100.0	(1,0,-1,1)
28.92	3.0869	46.7	(2,-1,-1,0)
33.52	2.6734	23.3	(2,0,-2,0)
38.99	2.3098	92.7	(2,0,-2,1)
39.28	2.2937	20.9	(0,0,0,2)
42.90	2.1080	5.5	(1,0,-1,2)
44.85	2.0209	11.8	(3,-1,-2,0)
49.27	1.8494	26.3	(3,-1,-2,1)
49.51	1.8411	21.7	(2,-1,-1,2)
51.26	1.7822	3.0	(3,-3,0,0)
51.26	1.7822	6.0	(3,0,-3,0)
52.57	1.7408	12.9	(2,0,-2,2)
59.93	1.5435	16.3	(4,-2,-2,0)
61.12	1.5163	9.4	(3,-1,-2,2)
62.65	1.4829	2.3	(4,-1,-3,0)
63.25	1.4702	8.2	(1,0,-1,3)
66.23	1.4110	16.7	(4,-1,-3,1)
66.43	1.4073	8.2	(3,0,-3,2)
70.44	1.3367	2.5	(4,0,-4,0)
71.01	1.3274	15.8	(2,0,-2,3)
73.84	1.2833	12.6	(4,0,-4,1)
74.03	1.2805	11.6	(4,-2,-2,2)
74.03	1.2805	5.8	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-0.46033

eV/atom

Energy/atom

-13.99077

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9908

eV/atom

Volume/atom

18.93

Å³

c/a Ratio

0.7431

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

Elastic data not available

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

0.806

Family

Al-based Alloy

Matrix Element

Al · 0.750

Related Tasks

Related computation task IDs (5)

aaadoerr aaadvsmv aaaelaan aaaeqcfv aaafbcle

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184171

Reference Citation

The crystal structure and related material properties of ErAl3 were obtained from the Materials Project database (MP-ID: mp-1184171, 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   6.17386433
_cell_length_b   6.17386433
_cell_length_c   4.58746286
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000142
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErAl3
_chemical_formula_sum   'Er2 Al6'
_cell_volume   151.43189268
_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
  Er  Er0  1  0.66666700  0.33333300  0.25000000  1.0
  Er  Er1  1  0.33333300  0.66666700  0.75000000  1.0
  Al  Al2  1  0.85219718  0.14780282  0.75000000  1.0
  Al  Al3  1  0.29560464  0.14780282  0.75000000  1.0
  Al  Al4  1  0.85219718  0.70439536  0.75000000  1.0
  Al  Al5  1  0.14780282  0.85219718  0.25000000  1.0
  Al  Al6  1  0.70439536  0.85219718  0.25000000  1.0
  Al  Al7  1  0.14780282  0.29560464  0.25000000  1.0

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