HoBr3

Elasticity Data ELA

MP-ID: mp-977375 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HoBr3

MP-ID

mp-977375

Elements

Sites

Density

4.1827

g/cm³

Volume

321.29

Å³

Cell a

9.9908

Cell b

9.9908

Cell c

3.7167

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

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
10.22	8.6523	100.0	(1,-1,0,0)
10.22	8.6523	100.0	(1,0,-1,0)
10.22	8.6523	100.0	(0,1,-1,0)
17.76	4.9954	41.1	(2,-1,-1,0)
17.76	4.9954	41.1	(1,-2,1,0)
17.76	4.9954	41.1	(1,1,-2,0)
20.53	4.3262	51.5	(2,-2,0,0)
20.53	4.3261	51.5	(2,0,-2,0)
20.53	4.3261	51.5	(0,2,-2,0)
27.27	3.2703	3.2	(3,-2,-1,0)
27.27	3.2703	3.2	(2,-3,1,0)
27.27	3.2703	3.2	(3,-1,-2,0)
27.27	3.2703	3.2	(1,-3,2,0)
27.27	3.2702	3.2	(2,1,-3,0)
27.27	3.2702	3.2	(1,2,-3,0)
31.01	2.8841	1.0	(3,-3,0,0)
31.01	2.8841	1.0	(3,0,-3,0)
31.01	2.8841	1.0	(0,3,-3,0)
31.74	2.8192	84.9	(2,-2,0,1)
31.74	2.8192	84.9	(2,0,-2,1)
31.74	2.8192	84.9	(0,2,-2,1)
35.96	2.4977	18.4	(4,-2,-2,0)
35.96	2.4977	18.4	(2,-4,2,0)
35.96	2.4977	18.4	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-2.23674

eV/atom

Energy/atom

-4.61387

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.2299

eV/atom

Volume/atom

40.16

Å³

c/a Ratio

0.3720

Electronic Properties

Metallic

Non-metal

Band Gap

2.841

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

K_VRH

3.636

GPa

G_VRH

2.449

GPa

Young's Modulus E

6.000

GPa

Poisson Ratio ν

0.225

Pugh Ratio K/G

1.485

Vickers Hardness Est.

0.000

GPa

Ductility

Ductile

Anisotropy

64.979

Lame λ

2.003

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

64.9790

Homogeneous Poisson ν

0.2250

Homogeneity

0.2250

Related Tasks

Related computation task IDs (3)

aaacfqgj aaaduowt aaaemsgs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977375

Reference Citation

The crystal structure and related material properties of HoBr3 were obtained from the Materials Project database (MP-ID: mp-977375, 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

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Raw CIF Data

# generated using pymatgen
data_HoBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.99082025
_cell_length_b   9.99081357
_cell_length_c   3.71671804
_cell_angle_alpha   89.99999945
_cell_angle_beta   90.00000006
_cell_angle_gamma   120.00038744
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoBr3
_chemical_formula_sum   'Ho2 Br6'
_cell_volume   321.28507585
_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
  Ho  Ho0  1  0.33333445  0.66666547  0.75000055  1.0
  Ho  Ho1  1  0.66666567  0.33333465  0.24999991  1.0
  Br  Br2  1  0.21229974  0.42459807  0.25000127  1.0
  Br  Br3  1  0.57540188  0.78769771  0.25000124  1.0
  Br  Br4  1  0.21230303  0.78770054  0.25000126  1.0
  Br  Br5  1  0.78769677  0.57540232  0.74999990  1.0
  Br  Br6  1  0.42459923  0.21230231  0.74999994  1.0
  Br  Br7  1  0.78770123  0.21230392  0.74999992  1.0

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