Ho(NiB)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31009 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ho(NiB)2

MP-ID

mp-31009

Elements

Sites

Density

8.5166

g/cm³

Volume

118.52

Å³

Cell a

4.9179

Cell b

4.9179

Cell c

6.0465

α Angle

102.52

β Angle

103.81

γ Angle

116.11

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
21.65	4.1044	7.7	(0,1,0)
21.77	4.0829	22.7	(1,0,0)
26.71	3.3379	39.0	(1,-1,-1)
27.09	3.2921	12.9	(1,-1,1)
31.75	2.8185	3.9	(0,1,1)
31.75	2.8185	3.9	(1,0,-2)
31.99	2.7976	24.8	(1,0,1)
32.82	2.7287	64.1	(0,0,2)
34.47	2.6021	2.1	(1,1,-1)
37.47	2.4001	43.3	(1,-2,0)
37.68	2.3871	65.7	(2,-1,0)
38.32	2.3488	100.0	(1,1,0)
40.87	2.2080	20.1	(2,0,-1)
43.37	2.0863	2.2	(2,-2,0)
44.27	2.0461	17.9	(1,-2,-1)
44.27	2.0461	17.9	(2,-1,-2)
44.82	2.0223	14.9	(2,-1,1)
44.82	2.0223	14.9	(1,-2,2)
46.55	1.9511	12.8	(1,0,2)
48.33	1.8831	1.1	(1,1,1)
48.33	1.8831	1.1	(1,1,-3)
53.16	1.7228	9.2	(0,2,1)
53.16	1.7228	9.2	(2,0,-3)
53.59	1.7101	1.6	(2,0,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.56274

eV/atom

Energy/atom

-6.46609

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.9135

eV/atom

Volume/atom

11.85

Å³

c/a Ratio

1.2295

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.5420

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.839%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3036

smaller = more stable mixing

VEC

7.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnciz aaadrbsw aaaekthu aaaetzka aaafiwet

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31009

Reference Citation

The crystal structure and related material properties of Ho(NiB)2 were obtained from the Materials Project database (MP-ID: mp-31009, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ho(NiB)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91785195
_cell_length_b   4.91785204
_cell_length_c   6.04653921
_cell_angle_alpha   102.51776810
_cell_angle_beta   103.80797416
_cell_angle_gamma   116.10824443
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho(NiB)2
_chemical_formula_sum   'Ho2 Ni4 B4'
_cell_volume   118.52166363
_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  0.36984827  0.11984827  0.25000000  1.0
  Ho  Ho1  1  0.63015173  0.88015173  0.75000000  1.0
  Ni  Ni2  1  0.66951390  0.72087844  0.20014689  1.0
  Ni  Ni3  1  0.02073155  0.46936701  0.29985311  1.0
  Ni  Ni4  1  0.97926845  0.53063299  0.70014689  1.0
  Ni  Ni5  1  0.33048610  0.27912156  0.79985311  1.0
  B  B6  1  0.97241944  0.15647762  0.47538659  1.0
  B  B7  1  0.18109103  0.49703285  0.02461341  1.0
  B  B8  1  0.02758056  0.84352238  0.52461341  1.0
  B  B9  1  0.81890897  0.50296715  0.97538659  1.0

Get direct link