Er3Lu

Traditional Materials TRA

MP-ID: mp-1184196 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Er3Lu

MP-ID

mp-1184196

Elements

Sites

Density

9.2627

g/cm³

Volume

242.64

Å³

Cell a

7.1418

Cell b

7.1418

Cell c

5.4930

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

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
28.87	3.0926	34.3	(2,0,-2,0)
28.87	3.0926	34.3	(0,2,-2,0)
28.87	3.0925	34.3	(2,-2,0,0)
32.60	2.7465	100.0	(0,0,0,2)
33.25	2.6948	71.2	(2,0,-2,1)
33.25	2.6948	71.2	(0,2,-2,-1)
33.25	2.6948	71.2	(0,2,-2,1)
33.25	2.6948	71.2	(2,0,-2,-1)
33.25	2.6948	71.2	(2,-2,0,1)
33.25	2.6948	71.2	(2,-2,0,-1)
44.10	2.0536	10.9	(2,0,-2,2)
44.10	2.0536	10.9	(0,2,-2,-2)
44.10	2.0536	10.9	(0,2,-2,2)
44.10	2.0536	10.9	(2,0,-2,-2)
44.10	2.0535	10.9	(2,-2,0,2)
44.10	2.0535	10.9	(2,-2,0,-2)
51.16	1.7855	28.4	(2,2,-4,0)
51.16	1.7855	28.4	(4,-2,-2,0)
51.16	1.7855	28.4	(2,-4,2,0)
58.59	1.5756	14.2	(2,0,-2,3)
58.59	1.5756	14.2	(0,2,-2,-3)
58.59	1.5756	14.2	(0,2,-2,3)
58.59	1.5756	14.2	(2,0,-2,-3)
58.59	1.5756	14.2	(2,-2,0,3)

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Energy Properties

Formation Energy/atom

0.01090

eV/atom

Energy/atom

-34.95315

eV/atom

Energy above Hull

0.0109

eV/atom

Uncorrected Energy

-34.9531

eV/atom

Volume/atom

30.33

Å³

c/a Ratio

0.7691

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 · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Binary Alloy

Matrix Element

Er · 0.750

Related Tasks

Related computation task IDs (4)

aaadoiuv aaadvfmc aaaekwcv aaaeqhqn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184196

Reference Citation

The crystal structure and related material properties of Er3Lu were obtained from the Materials Project database (MP-ID: mp-1184196, 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_Er3Lu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14180886
_cell_length_b   7.14180719
_cell_length_c   5.49300329
_cell_angle_alpha   90.00011950
_cell_angle_beta   89.99980919
_cell_angle_gamma   119.99824682
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3Lu
_chemical_formula_sum   'Er6 Lu2'
_cell_volume   242.64117864
_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  0.83280408  0.16716977  0.74999294  1.0
  Er  Er1  1  0.33437444  0.16715685  0.75000826  1.0
  Er  Er2  1  0.83283220  0.66564069  0.75001960  1.0
  Er  Er3  1  0.16716815  0.83281989  0.25000963  1.0
  Er  Er4  1  0.66563553  0.83280269  0.24999020  1.0
  Er  Er5  1  0.16718535  0.33436535  0.24998419  1.0
  Lu  Lu6  1  0.66667931  0.33339356  0.25002097  1.0
  Lu  Lu7  1  0.33332393  0.66665320  0.74998321  1.0

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