Er3Al2

Traditional Materials TRA

MP-ID: mp-31181 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

Er3Al2

MP-ID

mp-31181

Elements

Sites

Density

7.4368

g/cm³

Volume

496.36

Å³

Cell a

7.5409

Cell b

8.1131

Cell c

8.1131

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

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
15.45	5.7368	9.2	(0,1,1)
16.05	5.5234	4.4	(1,1,0)
19.44	4.5658	2.8	(1,1,1)
23.60	3.7705	6.4	(2,0,0)
24.53	3.6283	51.1	(0,2,1)
28.32	3.1509	49.8	(2,1,1)
31.18	2.8684	37.4	(0,2,2)
32.42	2.7617	100.0	(2,2,0)
33.42	2.6810	8.8	(1,2,2)
34.30	2.6144	81.6	(2,2,1)
34.97	2.5656	65.7	(0,3,1)
37.01	2.4289	22.4	(1,3,1)
37.46	2.4010	3.3	(3,1,0)
39.13	2.3023	1.8	(3,1,1)
40.07	2.2502	1.4	(0,3,2)
41.90	2.1562	2.3	(1,3,2)
42.62	2.1211	2.1	(2,3,1)
46.13	1.9677	16.6	(0,4,1)
47.55	1.9123	1.7	(0,3,3)
47.77	1.9040	3.4	(1,4,1)
48.28	1.8852	16.7	(4,0,0)
50.30	1.8141	5.7	(0,4,2)
50.85	1.7955	5.4	(3,3,1)
50.99	1.7910	1.7	(4,1,1)

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Energy Properties

Formation Energy/atom

-0.37352

eV/atom

Energy/atom

-23.42162

eV/atom

Energy above Hull

0.0170

eV/atom

Uncorrected Energy

-23.4216

eV/atom

Volume/atom

24.82

Å³

c/a Ratio

1.0759

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

Er · 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

0.655

Family

Binary Alloy

Matrix Element

Er · 0.600

Related Tasks

Related computation task IDs (5)

aaadnkya aaadrfcb aaaekxnx aaaetmya aaafbrof

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31181

Reference Citation

The crystal structure and related material properties of Er3Al2 were obtained from the Materials Project database (MP-ID: mp-31181, 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_Er3Al2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54089724
_cell_length_b   8.11308160
_cell_length_c   8.11308160
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3Al2
_chemical_formula_sum   'Er12 Al8'
_cell_volume   496.35763980
_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
  Er  Er0  1  0.25000100  0.00000000  0.50000000  1.0
  Er  Er1  1  0.74999900  0.00000000  0.50000000  1.0
  Er  Er2  1  0.25000100  0.50000000  -0.00000000  1.0
  Er  Er3  1  0.74999900  0.50000000  -0.00000000  1.0
  Er  Er4  1  -0.00000000  0.15151927  0.15151927  1.0
  Er  Er5  1  0.50000000  0.34848073  0.65151927  1.0
  Er  Er6  1  0.50000000  0.65151927  0.34848073  1.0
  Er  Er7  1  -0.00000000  0.84848073  0.84848073  1.0
  Er  Er8  1  -0.00000000  0.70142097  0.29857903  1.0
  Er  Er9  1  0.50000000  0.20141997  0.20141997  1.0
  Er  Er10  1  0.50000000  0.79858003  0.79858003  1.0
  Er  Er11  1  -0.00000000  0.29857903  0.70142097  1.0
  Al  Al12  1  0.19741462  0.38134604  0.38134604  1.0
  Al  Al13  1  0.69741362  0.11865396  0.88134604  1.0
  Al  Al14  1  0.69741362  0.88134604  0.11865396  1.0
  Al  Al15  1  0.19741462  0.61865396  0.61865396  1.0
  Al  Al16  1  0.30258638  0.88134604  0.11865396  1.0
  Al  Al17  1  0.30258638  0.11865396  0.88134604  1.0
  Al  Al18  1  0.80258538  0.38134604  0.38134604  1.0
  Al  Al19  1  0.80258538  0.61865396  0.61865396  1.0

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