ErLu3

Traditional Materials TRA

MP-ID: mp-985437 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ErLu3

MP-ID

mp-985437

Elements

Sites

Density

9.7156

g/cm³

Volume

236.60

Å³

Cell a

7.0704

Cell b

7.0698

Cell c

5.4647

α Angle

90.00

β Angle

90.00

γ Angle

119.98

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
29.16	3.0621	23.9	(2,0,-2,0)
29.17	3.0618	24.0	(0,2,-2,0)
29.17	3.0612	24.0	(2,-2,0,0)
32.78	2.7324	70.9	(0,0,0,2)
33.55	2.6713	100.0	(2,0,-2,1)
33.55	2.6711	100.0	(0,2,-2,1)
33.56	2.6707	99.8	(2,-2,0,1)
44.44	2.0387	15.4	(2,0,-2,2)
44.44	2.0386	15.4	(0,2,-2,2)
44.44	2.0385	15.4	(2,-2,0,2)
51.71	1.7679	19.8	(2,2,-4,0)
51.72	1.7676	19.8	(4,-2,-2,0)
51.72	1.7674	19.8	(2,-4,2,0)
59.00	1.5655	20.1	(2,0,-2,3)
59.00	1.5655	20.1	(0,2,-2,3)
59.01	1.5654	20.0	(2,-2,0,3)
60.47	1.5310	3.1	(4,0,-4,0)
60.47	1.5309	3.1	(0,4,-4,0)
60.49	1.5306	3.1	(4,-4,0,0)
62.58	1.4843	22.4	(2,2,-4,2)
62.59	1.4841	22.4	(4,-2,-2,2)
62.59	1.4840	22.4	(2,-4,2,2)
63.06	1.4743	16.4	(4,0,-4,1)
63.06	1.4741	16.4	(0,4,-4,1)

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Energy Properties

Formation Energy/atom

0.00406

eV/atom

Energy/atom

-37.03721

eV/atom

Energy above Hull

0.0041

eV/atom

Uncorrected Energy

-37.0372

eV/atom

Volume/atom

29.58

Å³

c/a Ratio

0.7729

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0003

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

Lu · 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

0.639

Family

Binary Alloy

Matrix Element

Lu · 0.750

Related Tasks

Related computation task IDs (4)

aaadoima aaadvcpk aaaelgcj aaaeqaac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985437

Reference Citation

The crystal structure and related material properties of ErLu3 were obtained from the Materials Project database (MP-ID: mp-985437, 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_ErLu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07042459
_cell_length_b   7.06977889
_cell_length_c   5.46473461
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98482614
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErLu3
_chemical_formula_sum   'Er2 Lu6'
_cell_volume   236.60145834
_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  0.33332156  0.66667024  0.75000000  1.0
  Er  Er1  1  0.66667318  0.33331700  0.25000000  1.0
  Lu  Lu2  1  0.16616145  0.33253154  0.25000000  1.0
  Lu  Lu3  1  0.66744674  0.83380146  0.25000000  1.0
  Lu  Lu4  1  0.16623125  0.83376171  0.25000000  1.0
  Lu  Lu5  1  0.83383002  0.66752412  0.75000000  1.0
  Lu  Lu6  1  0.33256199  0.16621236  0.75000000  1.0
  Lu  Lu7  1  0.83377482  0.16617957  0.75000000  1.0

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