HfCo3

Traditional Materials TRA

MP-ID: mp-1184721 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HfCo3

MP-ID

mp-1184721

Elements

Sites

Density

11.2916

g/cm³

Volume

104.50

Å³

Cell a

5.3340

Cell b

5.3340

Cell c

4.2410

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
19.21	4.6194	10.7	(1,0,-1,0)
28.57	3.1241	20.0	(1,-1,0,1)
28.57	3.1241	40.0	(1,0,-1,1)
33.60	2.6670	23.4	(2,-1,-1,0)
39.00	2.3097	37.0	(2,0,-2,0)
42.64	2.1205	39.1	(0,0,0,2)
44.68	2.0284	50.0	(2,-2,0,1)
44.68	2.0284	100.0	(2,0,-2,1)
47.16	1.9272	2.4	(1,0,-1,2)
52.40	1.7460	7.9	(3,-1,-2,0)
55.35	1.6598	12.1	(2,-1,-1,2)
57.04	1.6145	11.4	(3,-1,-2,1)
59.15	1.5620	21.0	(2,0,-2,2)
60.09	1.5398	1.5	(3,-3,0,0)
60.09	1.5398	2.9	(3,0,-3,0)
64.37	1.4474	1.4	(3,0,-3,1)
69.54	1.3518	5.3	(1,0,-1,3)
69.77	1.3479	4.5	(3,-1,-2,2)
69.77	1.3479	2.2	(2,1,-3,2)
70.64	1.3335	15.5	(4,-2,-2,0)
70.64	1.3335	7.7	(2,2,-4,0)
76.45	1.2460	4.5	(3,0,-3,2)
77.89	1.2265	3.0	(4,-3,-1,1)
77.89	1.2265	6.1	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-0.16902

eV/atom

Energy/atom

-21.38255

eV/atom

Energy above Hull

0.0820

eV/atom

Uncorrected Energy

-8.0281

eV/atom

Volume/atom

13.06

Å³

c/a Ratio

0.7951

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.4995

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.052630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 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

0.832

Family

Co-based Alloy

Matrix Element

Co · 0.750

Related Tasks

Related computation task IDs (5)

aaadohme aaadvqya aaadxnbb aaaeqfcx aaafbdvc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184721

Reference Citation

The crystal structure and related material properties of HfCo3 were obtained from the Materials Project database (MP-ID: mp-1184721, 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_HfCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33402238
_cell_length_b   5.33402238
_cell_length_c   4.24098500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000477
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCo3
_chemical_formula_sum   'Hf2 Co6'
_cell_volume   104.49776816
_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
  Hf  Hf0  1  0.33333300  0.66666700  0.75000000  1.0
  Hf  Hf1  1  0.66666700  0.33333300  0.25000000  1.0
  Co  Co2  1  0.15493900  0.30987700  0.25000000  1.0
  Co  Co3  1  0.69012300  0.84506100  0.25000000  1.0
  Co  Co4  1  0.15493900  0.84506100  0.25000000  1.0
  Co  Co5  1  0.84506100  0.69012300  0.75000000  1.0
  Co  Co6  1  0.30987700  0.15493900  0.75000000  1.0
  Co  Co7  1  0.84506100  0.15493900  0.75000000  1.0

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