HoH3

Traditional Materials TRA

MP-ID: mp-632656 · Space group: P-3c1 (#165)

Materials Project API

Basic Information

Formula

HoH3

MP-ID

mp-632656

Elements

Sites

Density

7.5305

g/cm³

Volume

222.21

Å³

Cell a

6.2644

Cell b

6.2644

Cell c

6.5386

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3c1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
27.28	3.2693	100.0	(0,0,0,2)
28.50	3.1322	22.3	(1,-2,1,0)
28.50	3.1322	22.3	(1,1,-2,0)
28.50	3.1322	22.3	(2,-1,-1,0)
31.68	2.8248	50.0	(1,-2,1,-1)
31.68	2.8248	50.0	(2,-1,-1,-1)
31.68	2.8248	50.0	(1,1,-2,1)
31.68	2.8248	50.0	(1,1,-2,-1)
31.68	2.8248	50.0	(1,-2,1,1)
31.68	2.8248	50.0	(2,-1,-1,1)
39.86	2.2617	8.8	(1,-2,1,-2)
39.86	2.2617	8.8	(2,-1,-1,-2)
39.86	2.2617	8.8	(1,1,-2,2)
39.86	2.2617	8.8	(1,1,-2,-2)
39.86	2.2617	8.8	(1,-2,1,2)
39.86	2.2617	8.8	(2,-1,-1,2)
50.47	1.8084	19.2	(0,3,-3,0)
50.47	1.8084	19.2	(3,-3,0,0)
50.47	1.8084	19.2	(3,0,-3,0)
51.05	1.7890	13.8	(1,-2,1,-3)
51.05	1.7890	13.8	(2,-1,-1,-3)
51.05	1.7890	13.8	(1,1,-2,3)
51.05	1.7890	13.8	(1,1,-2,-3)
51.05	1.7890	27.6	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-0.72226

eV/atom

Energy/atom

-11.53393

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.5339

eV/atom

Volume/atom

9.26

Å³

c/a Ratio

1.0438

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

H · 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

0.641

Family

Binary Alloy

Matrix Element

H · 0.750

Related Tasks

Related computation task IDs (5)

aaadnmjp aaadtapt aaaekxed aaaetoot aaafrzfk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-632656

Reference Citation

The crystal structure and related material properties of HoH3 were obtained from the Materials Project database (MP-ID: mp-632656, 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_HoH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26436356
_cell_length_b   6.26437006
_cell_length_c   6.53859245
_cell_angle_alpha   89.99984875
_cell_angle_beta   90.00012183
_cell_angle_gamma   120.00002331
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoH3
_chemical_formula_sum   'Ho6 H18'
_cell_volume   222.21284416
_cell_formula_units_Z   6
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  0.66270690  -0.00000070  0.25000018  1.0
  Ho  Ho1  1  0.33729354  0.33729428  0.24999969  1.0
  Ho  Ho2  1  -0.00000147  0.66270717  0.25000006  1.0
  Ho  Ho3  1  0.66270646  0.66270572  0.75000031  1.0
  Ho  Ho4  1  0.00000147  0.33729283  0.74999994  1.0
  Ho  Ho5  1  0.33729310  0.00000070  0.74999982  1.0
  H  H6  1  0.32021592  0.96804750  0.40968611  1.0
  H  H7  1  0.64783104  0.67978415  0.40968587  1.0
  H  H8  1  0.03195303  0.35216912  0.40968616  1.0
  H  H9  1  0.32021567  0.35216829  0.90968622  1.0
  H  H10  1  0.03195307  0.67978446  0.90968592  1.0
  H  H11  1  0.64783131  0.96804758  0.90968591  1.0
  H  H12  1  0.67978408  0.03195250  0.59031389  1.0
  H  H13  1  0.35216896  0.32021585  0.59031413  1.0
  H  H14  1  0.96804697  0.64783088  0.59031384  1.0
  H  H15  1  0.67978433  0.64783171  0.09031378  1.0
  H  H16  1  0.96804693  0.32021554  0.09031408  1.0
  H  H17  1  0.35216869  0.03195242  0.09031409  1.0
  H  H18  1  0.66666661  0.33333375  0.31247301  1.0
  H  H19  1  0.66666656  0.33333316  0.81247332  1.0
  H  H20  1  0.33333339  0.66666625  0.68752699  1.0
  H  H21  1  0.33333344  0.66666684  0.18752668  1.0
  H  H22  1  -0.00000102  -0.00000038  0.25000009  1.0
  H  H23  1  0.00000102  0.00000038  0.74999991  1.0

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