NdHo3

Traditional Materials TRA

MP-ID: mp-973685 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NdHo3

MP-ID

mp-973685

Elements

Sites

Density

8.0247

g/cm³

Volume

264.47

Å³

Cell a

7.2570

Cell b

7.2570

Cell c

5.7987

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
28.40	3.1424	46.9	(2,0,-2,0)
28.40	3.1424	23.5	(2,-2,0,0)
30.84	2.8993	76.0	(0,0,0,2)
32.41	2.7628	100.0	(0,2,-2,1)
32.41	2.7628	100.0	(2,0,-2,1)
32.41	2.7628	100.0	(2,-2,0,1)
42.42	2.1309	8.0	(0,2,-2,2)
42.42	2.1309	24.0	(2,0,-2,2)
42.42	2.1309	16.0	(2,-2,0,2)
50.29	1.8143	19.5	(2,2,-4,0)
50.29	1.8143	39.0	(4,-2,-2,0)
55.84	1.6464	42.9	(2,0,-2,3)
55.84	1.6464	21.4	(2,-2,0,3)
58.77	1.5712	6.1	(4,0,-4,0)
58.77	1.5712	3.1	(4,-4,0,0)
60.17	1.5380	22.8	(2,2,-4,2)
60.17	1.5380	22.8	(2,-4,2,2)
60.17	1.5380	22.8	(4,-2,-2,2)
61.11	1.5165	32.6	(4,0,-4,1)
61.11	1.5165	16.3	(4,-4,0,1)
64.25	1.4497	9.4	(0,0,0,4)
67.85	1.3814	7.9	(4,0,-4,2)
67.85	1.3814	4.0	(4,-4,0,2)
71.70	1.3164	6.8	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.00393

eV/atom

Energy/atom

-32.01158

eV/atom

Energy above Hull

0.0039

eV/atom

Uncorrected Energy

-32.0116

eV/atom

Volume/atom

33.06

Å³

c/a Ratio

0.7990

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.7493

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.017960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 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

0.719

Family

Binary Alloy

Matrix Element

Ho · 0.750

Related Tasks

Related computation task IDs (4)

aaadmhgi aaadvgfn aaaekxda aaaeplpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973685

Reference Citation

The crystal structure and related material properties of NdHo3 were obtained from the Materials Project database (MP-ID: mp-973685, 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_NdHo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25701563
_cell_length_b   7.25701609
_cell_length_c   5.79867286
_cell_angle_alpha   89.99999973
_cell_angle_beta   89.99999947
_cell_angle_gamma   119.99996118
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdHo3
_chemical_formula_sum   'Nd2 Ho6'
_cell_volume   264.46947572
_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
  Nd  Nd0  1  0.33333331  0.66666716  0.74999908  1.0
  Nd  Nd1  1  0.66666554  0.33333242  0.25000091  1.0
  Ho  Ho2  1  0.16478844  0.32957722  0.25000037  1.0
  Ho  Ho3  1  0.83521924  0.67043890  0.74999964  1.0
  Ho  Ho4  1  0.32956041  0.16477991  0.74999963  1.0
  Ho  Ho5  1  0.83521983  0.16478020  0.74999964  1.0
  Ho  Ho6  1  0.67042322  0.83521156  0.25000037  1.0
  Ho  Ho7  1  0.16478801  0.83521164  0.25000035  1.0

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