Lu8V(B8Ir)3

高熵材料 HEA

MP-ID: mp-3294899 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Lu8V(B8Ir)3

MP-ID

mp-3294899

Elements

Sites

Density

10.3639

g/cm³

Volume

366.40

Å³

Cell a

3.5577

Cell b

9.0371

Cell c

11.3960

α Angle

90.15

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
7.76	11.3960	5.9	(0,0,1)
9.79	9.0370	3.7	(0,1,0)
12.48	7.0899	2.0	(0,1,-1)
12.52	7.0718	2.1	(0,1,1)
15.55	5.6980	1.7	(0,0,2)
18.39	4.8256	2.2	(0,1,-2)
23.42	3.7987	1.1	(0,0,3)
25.03	3.5577	100.0	(1,0,0)
25.12	3.5449	2.5	(0,2,-2)
25.46	3.4986	1.0	(0,1,3)
30.68	2.9142	22.2	(0,3,-1)
30.71	2.9114	17.8	(0,2,-3)
30.72	2.9104	15.7	(0,3,1)
30.79	2.9039	15.7	(0,2,3)
31.40	2.8490	23.9	(0,0,4)
32.94	2.7192	13.0	(0,1,-4)
32.99	2.7151	14.9	(0,1,4)
33.62	2.6660	11.2	(0,3,-2)
33.69	2.6602	16.5	(0,3,2)
35.76	2.5112	2.2	(1,2,-2)
37.36	2.4071	1.4	(0,2,4)
38.08	2.3633	6.2	(0,3,-3)
38.18	2.3573	6.3	(0,3,3)
39.90	2.2593	3.1	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.78357

eV/atom

Energy/atom

-18.89799

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8980

eV/atom

Volume/atom

10.18

Å³

c/a Ratio

3.2032

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002460

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

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

2.0811

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.181%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3316

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.309

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmcx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294899

Reference Citation

The crystal structure and related material properties of Lu8V(B8Ir)3 were obtained from the Materials Project database (MP-ID: mp-3294899, 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_Lu8V(B8Ir)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55772445
_cell_length_b   9.03704890
_cell_length_c   11.39602955
_cell_angle_alpha   90.14996847
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu8V(B8Ir)3
_chemical_formula_sum   'Lu8 V1 B24 Ir3'
_cell_volume   366.39624976
_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
  Lu  Lu0  1  0.00000000  0.32011386  0.41569274  1.0
  Lu  Lu1  1  0.00000000  0.68569766  0.59191715  1.0
  Lu  Lu2  1  0.00000000  0.82063153  0.07969990  1.0
  Lu  Lu3  1  0.00000000  0.17524444  0.91184550  1.0
  Lu  Lu4  1  0.00000000  0.94390489  0.37363346  1.0
  Lu  Lu5  1  0.00000000  0.05269781  0.62703652  1.0
  Lu  Lu6  1  0.00000000  0.44327071  0.12524813  1.0
  Lu  Lu7  1  0.00000000  0.55795365  0.87501853  1.0
  V  V8  1  0.00000000  0.86230771  0.82058505  1.0
  B  B9  1  0.50000000  0.55382080  0.43528507  1.0
  B  B10  1  0.50000000  0.44795507  0.56612556  1.0
  B  B11  1  0.50000000  0.05260908  0.06567092  1.0
  B  B12  1  0.50000000  0.94829965  0.93492873  1.0
  B  B13  1  0.50000000  0.75021634  0.42186788  1.0
  B  B14  1  0.50000000  0.24958494  0.57897115  1.0
  B  B15  1  0.50000000  0.24861371  0.07811582  1.0
  B  B16  1  0.50000000  0.75054112  0.92106429  1.0
  B  B17  1  0.50000000  0.79199131  0.26414166  1.0
  B  B18  1  0.50000000  0.20693865  0.73403004  1.0
  B  B19  1  0.50000000  0.29334995  0.23581056  1.0
  B  B20  1  0.50000000  0.70570781  0.76461134  1.0
  B  B21  1  0.50000000  0.63101937  0.18261408  1.0
  B  B22  1  0.50000000  0.36832189  0.81594729  1.0
  B  B23  1  0.50000000  0.13232442  0.31730224  1.0
  B  B24  1  0.50000000  0.86843625  0.68396209  1.0
  B  B25  1  0.50000000  0.98080843  0.21273399  1.0
  B  B26  1  0.50000000  0.02067832  0.78692407  1.0
  B  B27  1  0.50000000  0.48068872  0.28701376  1.0
  B  B28  1  0.50000000  0.51997880  0.71319558  1.0
  B  B29  1  0.50000000  0.60600872  0.03062770  1.0
  B  B30  1  0.50000000  0.39115020  0.97045320  1.0
  B  B31  1  0.50000000  0.10805742  0.46989022  1.0
  B  B32  1  0.50000000  0.89255100  0.52821716  1.0
  Ir  Ir33  1  0.00000000  0.63743887  0.32137705  1.0
  Ir  Ir34  1  0.00000000  0.36206136  0.67797347  1.0
  Ir  Ir35  1  0.00000000  0.13902357  0.18046611  1.0

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