LaEu5(HfBi5)2

高熵材料 HEA

MP-ID: mp-3295940 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaEu5(HfBi5)2

MP-ID

mp-3295940

Elements

Sites

Density

10.1184

g/cm³

Volume

549.03

Å³

Cell a

9.8402

Cell b

9.8090

Cell c

6.5751

α Angle

90.00

β Angle

90.00

γ Angle

120.11

Space Group

Amm2

Point Group

mm2

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
10.39	8.5128	5.1	(1,-1,0)
10.42	8.4858	2.0	(0,1,0)
18.03	4.9201	2.6	(2,-1,0)
18.09	4.9045	5.3	(1,-2,0)
22.62	3.9313	1.6	(1,-2,1)
27.12	3.2876	9.1	(0,0,2)
27.70	3.2205	3.7	(3,-2,0)
27.76	3.2132	5.0	(2,-3,0)
27.80	3.2088	3.3	(1,-3,0)
29.12	3.0668	3.0	(1,-1,2)
29.13	3.0655	1.0	(0,1,2)
30.92	2.8922	36.6	(3,-2,1)
30.98	2.8869	36.9	(2,-3,1)
31.01	2.8837	37.6	(1,-3,1)
31.53	2.8376	71.9	(3,-3,0)
31.63	2.8286	34.8	(0,3,0)
32.76	2.7335	50.4	(2,-1,2)
32.80	2.7308	100.0	(1,-2,2)
36.53	2.4600	1.4	(4,-2,0)
36.65	2.4522	2.9	(2,-4,0)
39.10	2.3041	1.4	(4,-2,1)
39.16	2.3006	1.5	(3,-2,2)
39.20	2.2979	1.9	(2,-3,2)
39.21	2.2976	1.8	(2,-4,1)

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Energy Properties

Formation Energy/atom

-0.78038

eV/atom

Energy/atom

-50.65120

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-50.6512

eV/atom

Volume/atom

30.50

Å³

c/a Ratio

0.6682

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.4035

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.037160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.556

Element Family

PostTransition-Noble

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0379

J/mol·K

Ω Parameter

1.4798

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.604%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4032

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.818

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295940

Reference Citation

The crystal structure and related material properties of LaEu5(HfBi5)2 were obtained from the Materials Project database (MP-ID: mp-3295940, 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_LaEu5(HfBi5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.84016021
_cell_length_b   9.80898005
_cell_length_c   6.57510710
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.10520759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaEu5(HfBi5)2
_chemical_formula_sum   'La1 Eu5 Hf2 Bi10'
_cell_volume   549.03255025
_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
  La  La0  1  0.38414968  0.00000000  0.75000000  1.0
  Eu  Eu1  1  0.38860133  0.39022056  0.25000000  1.0
  Eu  Eu2  1  0.99838177  0.60977944  0.25000000  1.0
  Eu  Eu3  1  0.00125096  0.38767739  0.75000000  1.0
  Eu  Eu4  1  0.61518353  0.00000000  0.25000000  1.0
  Eu  Eu5  1  0.61357357  0.61232261  0.75000000  1.0
  Hf  Hf6  1  0.99935234  0.00000000  0.00071166  1.0
  Hf  Hf7  1  0.99935234  0.00000000  0.49928834  1.0
  Bi  Bi8  1  0.66554528  0.33094586  0.50154084  1.0
  Bi  Bi9  1  0.74368034  0.00000000  0.75000000  1.0
  Bi  Bi10  1  0.66554528  0.33094586  0.99845916  1.0
  Bi  Bi11  1  0.00106814  0.25633907  0.25000000  1.0
  Bi  Bi12  1  0.33459842  0.66905414  0.50154084  1.0
  Bi  Bi13  1  0.25745254  0.00000000  0.25000000  1.0
  Bi  Bi14  1  0.99813400  0.74333202  0.75000000  1.0
  Bi  Bi15  1  0.74472907  0.74366093  0.25000000  1.0
  Bi  Bi16  1  0.33459842  0.66905414  0.99845916  1.0
  Bi  Bi17  1  0.25480198  0.25666798  0.75000000  1.0

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