Ho3Zr

Traditional Materials TRA

MP-ID: mp-981545 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ho3Zr

MP-ID

mp-981545

Elements

Sites

Density

8.5197

g/cm³

Volume

114.22

Å³

Cell a

4.8519

Cell b

4.8519

Cell c

4.8519

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
18.29	4.8519	3.9	(1,0,0)
25.97	3.4308	3.5	(1,1,0)
31.95	2.8012	100.0	(1,1,1)
37.06	2.4259	50.3	(2,0,0)
41.62	2.1698	2.1	(2,1,0)
45.81	1.9808	1.6	(2,1,1)
53.41	1.7154	35.2	(2,2,0)
56.94	1.6173	1.1	(3,0,0)
63.60	1.4629	41.5	(3,1,1)
66.79	1.4006	11.9	(2,2,2)
78.92	1.2130	5.6	(4,0,0)
87.67	1.1131	17.7	(3,3,1)

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Energy Properties

Formation Energy/atom

0.08455

eV/atom

Energy/atom

-30.26391

eV/atom

Energy above Hull

0.0846

eV/atom

Uncorrected Energy

-5.4892

eV/atom

Volume/atom

28.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.665

Family

Binary Alloy

Matrix Element

Ho · 0.750

Related Tasks

Related computation task IDs (5)

aaadmfzl aaadvyyx aaadyrqo aaaesmvy aaafshbh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981545

Reference Citation

The crystal structure and related material properties of Ho3Zr were obtained from the Materials Project database (MP-ID: mp-981545, 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_Ho3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85188900
_cell_length_b   4.85188900
_cell_length_c   4.85188900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3Zr
_chemical_formula_sum   'Ho3 Zr1'
_cell_volume   114.21747893
_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
  Ho  Ho0  1  0.00000000  0.50000000  0.50000000  1.0
  Ho  Ho1  1  0.50000000  0.00000000  0.50000000  1.0
  Ho  Ho2  1  0.50000000  0.50000000  0.00000000  1.0
  Zr  Zr3  1  0.00000000  0.00000000  0.00000000  1.0

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