Pr6EuCoBr12

高熵材料 HEA

MP-ID: mp-3294220 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Pr6EuCoBr12

MP-ID

mp-3294220

Elements

Sites

Density

4.6429

g/cm³

Volume

720.73

Å³

Cell a

9.4592

Cell b

9.4592

Cell c

9.4592

α Angle

106.14

β Angle

106.14

γ Angle

106.14

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
10.55	8.3856	15.7	(1,0,0)
11.70	7.5615	34.5	(1,0,-1)
15.78	5.6156	8.8	(1,1,-1)
19.69	4.5083	8.4	(2,0,-1)
21.19	4.1928	4.3	(2,0,0)
23.53	3.7807	1.9	(2,0,-2)
24.27	3.6668	6.3	(2,1,-1)
25.85	3.4466	4.5	(2,1,-2)
27.20	3.2790	9.6	(2,1,0)
29.54	3.0240	100.0	(3,0,-1)
30.87	2.8969	5.4	(3,0,-2)
31.87	2.8078	1.2	(2,2,-2)
32.02	2.7952	1.7	(2,2,-1)
33.54	2.6718	2.3	(2,1,1)
34.06	2.6322	8.8	(3,1,-2)
34.20	2.6218	2.1	(3,1,-1)
34.20	2.6218	1.1	(1,-1,-3)
35.24	2.5471	2.1	(2,2,-3)
35.24	2.5471	1.0	(3,-2,-2)
37.25	2.4138	1.4	(1,3,-3)
37.25	2.4138	2.9	(3,1,-3)
37.64	2.3900	1.7	(3,1,0)
38.11	2.3615	1.8	(1,1,-4)
40.00	2.2542	2.1	(2,0,-4)

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Energy Properties

Formation Energy/atom

-1.88601

eV/atom

Energy/atom

-21.25028

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.2503

eV/atom

Volume/atom

36.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.011100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.636%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8605

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflcu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294220

Reference Citation

The crystal structure and related material properties of Pr6EuCoBr12 were obtained from the Materials Project database (MP-ID: mp-3294220, 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_Pr6EuCoBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.45918258
_cell_length_b   9.45918315
_cell_length_c   9.45918364
_cell_angle_alpha   106.14180888
_cell_angle_beta   106.14179724
_cell_angle_gamma   106.14179459
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr6EuCoBr12
_chemical_formula_sum   'Pr6 Eu1 Co1 Br12'
_cell_volume   720.73121672
_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
  Pr  Pr0  1  0.97910051  0.89388732  0.68958738  1.0
  Pr  Pr1  1  0.02089949  0.10611268  0.31041262  1.0
  Pr  Pr2  1  0.10611268  0.31041262  0.02089949  1.0
  Pr  Pr3  1  0.31041262  0.02089949  0.10611268  1.0
  Pr  Pr4  1  0.89388732  0.68958738  0.97910051  1.0
  Pr  Pr5  1  0.68958738  0.97910051  0.89388732  1.0
  Eu  Eu6  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.54245576  0.62868701  0.84648177  1.0
  Br  Br9  1  0.45754424  0.37131299  0.15351823  1.0
  Br  Br10  1  0.32219371  0.92872257  0.78019936  1.0
  Br  Br11  1  0.37131299  0.15351823  0.45754424  1.0
  Br  Br12  1  0.92872257  0.78019936  0.32219371  1.0
  Br  Br13  1  0.67780629  0.07127743  0.21980064  1.0
  Br  Br14  1  0.07127743  0.21980064  0.67780629  1.0
  Br  Br15  1  0.78019936  0.32219371  0.92872257  1.0
  Br  Br16  1  0.21980064  0.67780629  0.07127743  1.0
  Br  Br17  1  0.84648177  0.54245576  0.62868701  1.0
  Br  Br18  1  0.15351823  0.45754424  0.37131299  1.0
  Br  Br19  1  0.62868701  0.84648177  0.54245576  1.0

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