Be5IrRu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295475 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Be5IrRu

MP-ID

mp-3295475

Elements

Sites

Density

8.4653

g/cm³

Volume

132.74

Å³

Cell a

5.7030

Cell b

5.7030

Cell c

5.8264

α Angle

95.76

β Angle

95.76

γ Angle

44.80

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
21.60	4.1149	14.3	(1,1,-1)
22.14	4.0151	77.0	(1,0,0)
24.10	3.6921	14.5	(1,1,1)
26.48	3.3660	100.0	(1,0,-1)
27.55	3.2374	31.9	(1,0,1)
30.88	2.8960	55.7	(0,0,2)
32.89	2.7234	17.0	(2,1,0)
32.89	2.7234	17.0	(1,2,0)
33.69	2.6600	15.1	(1,1,-2)
34.21	2.6207	58.2	(2,2,0)
35.21	2.5490	7.5	(2,1,-1)
35.21	2.5490	7.5	(1,2,-1)
36.05	2.4914	1.8	(2,2,-1)
37.06	2.4258	12.8	(1,1,2)
37.53	2.3965	3.1	(1,0,-2)
37.67	2.3880	40.9	(2,1,1)
39.10	2.3038	37.0	(1,0,2)
41.55	2.1733	4.3	(1,-1,0)
43.66	2.0734	32.9	(2,1,-2)
44.01	2.0575	22.7	(2,2,-2)
44.53	2.0348	4.7	(1,-1,1)
47.30	1.9217	22.8	(2,0,-1)
47.30	1.9217	22.8	(0,2,-1)
47.74	1.9052	1.3	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.47785

eV/atom

Energy/atom

-14.68838

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6884

eV/atom

Volume/atom

9.48

Å³

c/a Ratio

1.0217

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.714

Element Family

Alkali-AlkEarth

Solute Fraction

0.286

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

0.3803

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.775%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2846

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.692

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmzb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295475

Reference Citation

The crystal structure and related material properties of Be5IrRu were obtained from the Materials Project database (MP-ID: mp-3295475, 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_Be5IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70295641
_cell_length_b   5.70295579
_cell_length_c   5.82641677
_cell_angle_alpha   95.75893543
_cell_angle_beta   95.75893517
_cell_angle_gamma   44.80116808
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be5IrRu
_chemical_formula_sum   'Be10 Ir2 Ru2'
_cell_volume   132.73981196
_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
  Be  Be0  1  0.06761121  0.77584287  0.90043367  1.0
  Be  Be1  1  0.22415713  0.93238879  0.59956633  1.0
  Be  Be2  1  0.94842628  0.22714016  0.08518224  1.0
  Be  Be3  1  0.77285984  0.05157372  0.41481776  1.0
  Be  Be4  1  0.07465281  0.36253983  0.81180635  1.0
  Be  Be5  1  0.63746017  0.92534719  0.68819365  1.0
  Be  Be6  1  0.93751433  0.63388492  0.18353483  1.0
  Be  Be7  1  0.36611508  0.06248567  0.31646517  1.0
  Be  Be8  1  0.72902115  0.27097885  0.75000000  1.0
  Be  Be9  1  0.23026302  0.76973698  0.25000000  1.0
  Ir  Ir10  1  0.23685804  0.50424505  0.53839484  1.0
  Ir  Ir11  1  0.49575495  0.76314196  0.96160516  1.0
  Ru  Ru12  1  0.75622506  0.47691807  0.44844867  1.0
  Ru  Ru13  1  0.52308193  0.24377494  0.05155133  1.0

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