NaLu3

Traditional Materials TRA

MP-ID: mp-977314 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

NaLu3

MP-ID

mp-977314

Elements

Sites

Density

7.5175

g/cm³

Volume

121.02

Å³

Cell a

6.2376

Cell b

6.2376

Cell c

6.2376

α Angle

134.63

β Angle

134.63

γ Angle

66.11

Space Group

I4/mmm

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
16.96	5.2282	16.3	(1,1,-1)
20.32	4.3708	43.2	(1,0,0)
26.19	3.4021	11.7	(0,0,1)
31.37	2.8515	100.0	(1,1,0)
31.37	2.8515	100.0	(2,0,-1)
31.70	2.8226	14.5	(2,1,-1)
34.30	2.6141	39.5	(2,2,-2)
37.38	2.4056	31.3	(1,-1,-1)
37.38	2.4056	31.3	(1,-1,1)
41.31	2.1854	3.6	(0,2,0)
41.31	2.1854	3.6	(2,0,0)
42.91	2.1075	9.6	(1,0,1)
42.91	2.1075	3.2	(2,-1,0)
43.67	2.0728	6.1	(2,2,-1)
47.40	1.9179	4.9	(3,2,-2)
49.80	1.8309	6.3	(2,1,0)
49.80	1.8309	2.1	(3,0,-1)
51.64	1.7702	49.9	(3,1,-1)
53.90	1.7010	11.0	(0,0,2)
53.90	1.7010	11.0	(2,-2,0)
56.93	1.6176	1.4	(1,1,1)
56.93	1.6176	1.4	(3,-1,-1)
58.20	1.5852	1.3	(1,-2,-1)
58.20	1.5852	1.3	(2,-1,1)

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Energy Properties

Formation Energy/atom

0.34044

eV/atom

Energy/atom

-29.11051

eV/atom

Energy above Hull

0.3404

eV/atom

Uncorrected Energy

-3.3809

eV/atom

Volume/atom

30.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6124

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013320

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

0.441

Family

Binary Alloy

Matrix Element

Lu · 0.750

Related Tasks

Related computation task IDs (5)

aaadomfs aaaduswq aaadytaq aaaesnym aaafbkgy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977314

Reference Citation

The crystal structure and related material properties of NaLu3 were obtained from the Materials Project database (MP-ID: mp-977314, 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_NaLu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23762324
_cell_length_b   6.23762324
_cell_length_c   6.23762362
_cell_angle_alpha   134.62992988
_cell_angle_beta   134.62993983
_cell_angle_gamma   66.10573869
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLu3
_chemical_formula_sum   'Na1 Lu3'
_cell_volume   121.02326353
_cell_formula_units_Z   1
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
  Na  Na0  1  0.00000000  0.00000000  0.00000000  1.0
  Lu  Lu1  1  0.75000000  0.25000000  0.50000000  1.0
  Lu  Lu2  1  0.25000000  0.75000000  0.50000000  1.0
  Lu  Lu3  1  0.50000000  0.50000000  0.00000000  1.0

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