GdPuBe25Ni

高熵材料 HEA

MP-ID: mp-3293503 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

GdPuBe25Ni

MP-ID

mp-3293503

Elements

Sites

Density

4.2096

g/cm³

Volume

270.31

Å³

Cell a

7.2582

Cell b

7.2522

Cell c

7.2872

α Angle

59.96

β Angle

59.67

γ Angle

59.91

Space Group

Point Group

Crystal System

Triclinic

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
14.92	5.9392	12.2	(1,1,1)
14.93	5.9348	6.1	(0,0,1)
14.96	5.9208	17.2	(0,1,0)
17.22	5.1504	100.0	(1,0,1)
17.30	5.1258	80.1	(0,1,1)
17.32	5.1194	53.7	(1,1,0)
24.43	3.6435	54.3	(1,1,2)
24.50	3.6328	35.4	(0,1,-1)
24.53	3.6290	34.8	(2,1,1)
24.55	3.6261	44.7	(1,2,1)
24.57	3.6229	32.2	(1,-1,0)
24.60	3.6184	43.7	(1,0,-1)
28.73	3.1079	3.1	(1,0,2)
28.73	3.1073	1.1	(2,1,2)
28.81	3.0994	3.5	(1,-1,1)
28.82	3.0983	3.7	(1,2,2)
28.88	3.0917	1.1	(2,2,1)
28.90	3.0898	2.4	(1,1,-1)
28.90	3.0893	2.3	(0,2,1)
28.94	3.0851	1.4	(1,-1,-1)
28.94	3.0849	3.7	(2,1,0)
30.09	2.9696	22.4	(2,2,2)
30.12	2.9674	22.1	(0,0,2)
30.19	2.9604	35.4	(0,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.20281

eV/atom

Energy/atom

-9.13796

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.1380

eV/atom

Volume/atom

9.65

Å³

c/a Ratio

1.0040

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.2211

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.893

Element Family

Alkali-AlkEarth

Solute Fraction

0.107

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4582

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8095

J/mol·K

Ω Parameter

2.5656

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.440%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1090

smaller = more stable mixing

VEC

2.464

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.292

kJ/mol; negative = exothermic mixing

Entropy Norm

0.3305

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkbf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293503

Reference Citation

The crystal structure and related material properties of GdPuBe25Ni were obtained from the Materials Project database (MP-ID: mp-3293503, 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_GdPuBe25Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25821915
_cell_length_b   7.25223770
_cell_length_c   7.28716515
_cell_angle_alpha   59.96254153
_cell_angle_beta   59.67342293
_cell_angle_gamma   59.91421879
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdPuBe25Ni
_chemical_formula_sum   'Gd1 Pu1 Be25 Ni1'
_cell_volume   270.30810638
_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
  Gd  Gd0  1  0.25022611  0.24906884  0.24895326  1.0
  Pu  Pu1  1  0.75233510  0.75008879  0.74685797  1.0
  Be  Be2  1  0.49901119  0.50095360  0.49940645  1.0
  Be  Be3  1  0.00013968  0.99991459  0.99908403  1.0
  Be  Be4  1  0.93676974  0.28913435  0.71150696  1.0
  Be  Be5  1  0.71091268  0.06268748  0.93722406  1.0
  Be  Be6  1  0.93530589  0.06375511  0.28833780  1.0
  Be  Be7  1  0.06413131  0.93559550  0.71151921  1.0
  Be  Be8  1  0.06242465  0.28905126  0.93676757  1.0
  Be  Be9  1  0.71127979  0.93690382  0.28889933  1.0
  Be  Be10  1  0.43762416  0.78989824  0.56341767  1.0
  Be  Be11  1  0.56245449  0.79052928  0.20968456  1.0
  Be  Be12  1  0.79049130  0.56221891  0.43755494  1.0
  Be  Be13  1  0.56212680  0.20628732  0.43772183  1.0
  Be  Be14  1  0.79259947  0.43872052  0.20528696  1.0
  Be  Be15  1  0.43821754  0.20943877  0.78947487  1.0
  Be  Be16  1  0.20975494  0.56220528  0.79171330  1.0
  Be  Be17  1  0.20802603  0.43817482  0.56383294  1.0
  Be  Be18  1  0.71042420  0.29067108  0.06298870  1.0
  Be  Be19  1  0.28907663  0.93686534  0.06361487  1.0
  Be  Be20  1  0.28915260  0.06376238  0.71278658  1.0
  Be  Be21  1  0.93615731  0.71158959  0.06511115  1.0
  Be  Be22  1  0.06279359  0.71157910  0.28879187  1.0
  Be  Be23  1  0.29213861  0.70970862  0.93610970  1.0
  Be  Be24  1  0.43547771  0.56511391  0.21104881  1.0
  Be  Be25  1  0.79468866  0.20436583  0.56146048  1.0
  Be  Be26  1  0.56420915  0.43655678  0.78963158  1.0
  Ni  Ni27  1  0.20204866  0.79516288  0.44121256  1.0

Get direct link