Ni(BMo)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-9999 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ni(BMo)2

MP-ID

mp-9999

Elements

Sites

Density

8.8417

g/cm³

Volume

51.12

Å³

Cell a

4.4965

Cell b

4.4965

Cell c

4.4965

α Angle

138.60

β Angle

119.31

γ Angle

76.13

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
25.16	3.5401	11.6	(1,1,-1)
30.84	2.8997	30.0	(1,0,-1)
34.44	2.6044	29.3	(1,-1,0)
39.68	2.2716	38.2	(1,-1,1)
43.12	2.0978	100.0	(2,0,-1)
43.20	2.0944	46.8	(1,2,-2)
47.56	1.9119	7.9	(0,2,-2)
48.01	1.8948	8.3	(2,1,-2)
51.08	1.7882	21.9	(2,-1,0)
51.64	1.7701	5.2	(2,2,-2)
58.04	1.5892	14.6	(1,-1,-1)
63.99	1.4551	4.2	(3,0,-1)
64.24	1.4498	1.9	(2,0,-2)
67.03	1.3962	3.1	(1,3,-3)
68.65	1.3672	4.8	(2,-2,1)
69.54	1.3519	4.2	(2,3,-3)
72.60	1.3022	12.2	(2,-2,0)
73.17	1.2935	11.7	(3,2,-3)
74.38	1.2754	16.4	(1,-3,2)
74.44	1.2746	10.1	(0,3,-3)
75.03	1.2660	17.3	(3,0,-2)
78.22	1.2221	3.8	(3,-1,-1)
81.37	1.1825	2.6	(3,1,-3)
81.58	1.1800	1.4	(3,3,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.47898

eV/atom

Energy/atom

-8.64502

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.2653

eV/atom

Volume/atom

10.22

Å³

c/a Ratio

1.0000

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

K_VRH

308.058

GPa

G_VRH

179.014

GPa

Young's Modulus E

449.896

GPa

Poisson Ratio ν

0.257

Pugh Ratio K/G

1.721

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.208

Lame λ

188.715

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.400

Element Family

Metalloid-Nonmetal

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

0.4556

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.107%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0930

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmtfb aaadsney aaaegydj aaaeuhns aaafbygz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9999

Reference Citation

The crystal structure and related material properties of Ni(BMo)2 were obtained from the Materials Project database (MP-ID: mp-9999, 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_Ni(BMo)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49647402
_cell_length_b   4.49647402
_cell_length_c   4.49647402
_cell_angle_alpha   138.60444562
_cell_angle_beta   119.31116037
_cell_angle_gamma   76.13029839
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni(BMo)2
_chemical_formula_sum   'Ni1 B2 Mo2'
_cell_volume   51.12068642
_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
  Ni  Ni0  1  0.00000000  0.00000000  -0.00000000  1.0
  B  B1  1  0.70283149  0.50000000  0.20283149  1.0
  B  B2  1  0.29716851  0.50000000  0.79716751  1.0
  Mo  Mo3  1  0.69947462  0.19947462  0.50000000  1.0
  Mo  Mo4  1  0.30052538  0.80052538  0.50000000  1.0

Get direct link