Er5Hf3(B6Os)4

高熵材料 HEA

MP-ID: mp-3295579 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Er5Hf3(B6Os)4

MP-ID

mp-3295579

Elements

Sites

Density

10.9379

g/cm³

Volume

363.16

Å³

Cell a

3.5595

Cell b

8.9913

Cell c

11.3472

α Angle

89.99

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

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
15.62	5.6736	3.1	(0,0,2)
18.49	4.7987	1.5	(0,1,2)
18.49	4.7977	1.7	(0,1,-2)
25.02	3.5595	100.0	(1,0,0)
30.86	2.8979	16.8	(0,3,1)
30.86	2.8976	18.2	(0,3,-1)
30.89	2.8946	16.5	(0,2,3)
30.90	2.8940	15.2	(0,2,-3)
31.54	2.8368	20.3	(0,0,4)
33.11	2.7055	14.2	(0,1,4)
33.12	2.7052	14.6	(0,1,-4)
33.82	2.6503	12.5	(0,3,2)
33.83	2.6498	12.1	(0,3,-2)
38.31	2.3493	6.8	(0,3,3)
38.32	2.3488	7.8	(0,3,-3)
40.12	2.2478	3.9	(0,4,0)
40.12	2.2473	19.8	(1,3,1)
40.13	2.2472	21.4	(1,3,-1)
40.15	2.2458	19.5	(1,2,3)
40.16	2.2455	18.1	(1,2,-3)
40.67	2.2185	24.5	(1,0,4)
40.93	2.2051	1.2	(0,4,1)
40.93	2.2049	1.1	(0,4,-1)
41.02	2.2006	2.8	(0,1,5)

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Energy Properties

Formation Energy/atom

-0.80649

eV/atom

Energy/atom

-20.06579

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-20.0658

eV/atom

Volume/atom

10.09

Å³

c/a Ratio

3.1878

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9957

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2782

J/mol·K

Ω Parameter

1.6947

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.686%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3367

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.687

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7182

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295579

Reference Citation

The crystal structure and related material properties of Er5Hf3(B6Os)4 were obtained from the Materials Project database (MP-ID: mp-3295579, 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_Er5Hf3(B6Os)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55954201
_cell_length_b   8.99126315
_cell_length_c   11.34720265
_cell_angle_alpha   89.98679833
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Hf3(B6Os)4
_chemical_formula_sum   'Er5 Hf3 B24 Os4'
_cell_volume   363.16470163
_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
  Er  Er0  1  0.00000000  0.32101431  0.41477687  1.0
  Er  Er1  1  0.00000000  0.67902706  0.58761230  1.0
  Er  Er2  1  0.00000000  0.82068780  0.08530582  1.0
  Er  Er3  1  0.00000000  0.17943084  0.91294751  1.0
  Er  Er4  1  0.00000000  0.94436659  0.37434256  1.0
  Hf  Hf5  1  0.00000000  0.05602128  0.62650643  1.0
  Hf  Hf6  1  0.00000000  0.44473553  0.12363022  1.0
  Hf  Hf7  1  0.00000000  0.55587505  0.87541545  1.0
  B  B8  1  0.50000000  0.55274527  0.43346338  1.0
  B  B9  1  0.50000000  0.44486688  0.56669192  1.0
  B  B10  1  0.50000000  0.05530273  0.06552432  1.0
  B  B11  1  0.50000000  0.94547649  0.93395380  1.0
  B  B12  1  0.50000000  0.74844343  0.41878683  1.0
  B  B13  1  0.50000000  0.24812843  0.58152617  1.0
  B  B14  1  0.50000000  0.25315966  0.07979433  1.0
  B  B15  1  0.50000000  0.74770120  0.91957820  1.0
  B  B16  1  0.50000000  0.79204368  0.26361639  1.0
  B  B17  1  0.50000000  0.20536125  0.73682792  1.0
  B  B18  1  0.50000000  0.29522277  0.23482968  1.0
  B  B19  1  0.50000000  0.70514170  0.76417308  1.0
  B  B20  1  0.50000000  0.62892562  0.18239206  1.0
  B  B21  1  0.50000000  0.37041060  0.81744066  1.0
  B  B22  1  0.50000000  0.13258442  0.31551001  1.0
  B  B23  1  0.50000000  0.87002254  0.68337259  1.0
  B  B24  1  0.50000000  0.98370192  0.21175819  1.0
  B  B25  1  0.50000000  0.01843669  0.78699995  1.0
  B  B26  1  0.50000000  0.48039391  0.28607842  1.0
  B  B27  1  0.50000000  0.51924987  0.71343550  1.0
  B  B28  1  0.50000000  0.60181063  0.02712016  1.0
  B  B29  1  0.50000000  0.39856321  0.97197462  1.0
  B  B30  1  0.50000000  0.10547788  0.47493469  1.0
  B  B31  1  0.50000000  0.89681599  0.53118318  1.0
  Os  Os32  1  0.00000000  0.63653730  0.31722765  1.0
  Os  Os33  1  0.00000000  0.35987640  0.68243982  1.0
  Os  Os34  1  0.00000000  0.14368878  0.17860877  1.0
  Os  Os35  1  0.00000000  0.85875229  0.82022255  1.0

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