LaCeBe25Cu

高熵材料 HEA

MP-ID: mp-3295513 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LaCeBe25Cu

MP-ID

mp-3295513

Elements

Sites

Density

3.3447

g/cm³

Volume

281.93

Å³

Cell a

7.3608

Cell b

7.3796

Cell c

7.3536

α Angle

59.99

β Angle

59.92

γ Angle

59.85

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

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
14.72	6.0193	6.8	(0,1,0)
14.72	6.0168	7.2	(1,1,1)
14.76	6.0021	7.8	(0,0,1)
14.77	5.9997	6.5	(1,0,0)
17.01	5.2136	100.0	(1,1,0)
17.05	5.2002	72.6	(0,1,1)
17.05	5.1993	37.3	(1,0,1)
24.12	3.6898	58.6	(1,2,1)
24.17	3.6827	31.5	(0,1,-1)
24.18	3.6804	31.3	(2,1,1)
24.21	3.6768	45.4	(1,1,2)
24.21	3.6768	45.2	(1,-1,0)
24.23	3.6740	27.3	(1,0,-1)
28.36	3.1466	1.7	(1,2,0)
28.37	3.1456	1.6	(2,2,1)
28.42	3.1404	1.5	(0,2,1)
28.42	3.1400	1.7	(1,2,2)
28.43	3.1393	1.7	(1,1,-1)
28.44	3.1382	1.6	(2,1,0)
28.44	3.1379	1.7	(1,-1,1)
28.45	3.1368	1.7	(2,1,2)
28.47	3.1354	1.6	(1,0,2)
28.48	3.1344	1.7	(2,0,1)
28.49	3.1331	1.7	(0,1,2)

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Energy Properties

Formation Energy/atom

-0.15605

eV/atom

Energy/atom

-6.58038

eV/atom

Energy above Hull

0.0043

eV/atom

Uncorrected Energy

-6.5804

eV/atom

Volume/atom

10.07

Å³

c/a Ratio

0.9990

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

4.9963

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.092%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1363

smaller = more stable mixing

VEC

2.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.161

kJ/mol; negative = exothermic mixing

Entropy Norm

0.3305

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnan

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295513

Reference Citation

The crystal structure and related material properties of LaCeBe25Cu were obtained from the Materials Project database (MP-ID: mp-3295513, 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_LaCeBe25Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36076071
_cell_length_b   7.37956493
_cell_length_c   7.35357777
_cell_angle_alpha   59.98884227
_cell_angle_beta   59.91694130
_cell_angle_gamma   59.85112444
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCeBe25Cu
_chemical_formula_sum   'La1 Ce1 Be25 Cu1'
_cell_volume   281.92713592
_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  0.49972477  0.50026415  0.49981245  1.0
  Ce  Ce1  1  0.00003210  0.00005351  0.00041294  1.0
  Be  Be2  1  0.95979412  0.18675183  0.54379860  1.0
  Be  Be3  1  0.31234058  0.53937975  0.18578561  1.0
  Be  Be4  1  0.18567305  0.96198076  0.31283626  1.0
  Be  Be5  1  0.03726397  0.68790384  0.46105811  1.0
  Be  Be6  1  0.46100975  0.81407574  0.03747595  1.0
  Be  Be7  1  0.68749297  0.03350662  0.81432473  1.0
  Be  Be8  1  0.81851886  0.46607523  0.68344352  1.0
  Be  Be9  1  0.96276087  0.53986350  0.31146510  1.0
  Be  Be10  1  0.53838085  0.95988820  0.18826634  1.0
  Be  Be11  1  0.18749689  0.31176701  0.53858262  1.0
  Be  Be12  1  0.30846683  0.18436845  0.96344159  1.0
  Be  Be13  1  0.46139926  0.03670665  0.68782855  1.0
  Be  Be14  1  0.03716494  0.46187497  0.81347348  1.0
  Be  Be15  1  0.81337206  0.68743958  0.03713290  1.0
  Be  Be16  1  0.68813361  0.81379396  0.46133657  1.0
  Be  Be17  1  0.31168056  0.96265213  0.53915150  1.0
  Be  Be18  1  0.18183823  0.54112476  0.96341969  1.0
  Be  Be19  1  0.53891710  0.18366448  0.31594644  1.0
  Be  Be20  1  0.96195674  0.31177490  0.18697499  1.0
  Be  Be21  1  0.68840520  0.46254468  0.03736574  1.0
  Be  Be22  1  0.81390088  0.03697842  0.46153005  1.0
  Be  Be23  1  0.03708640  0.81377987  0.68782516  1.0
  Be  Be24  1  0.46063171  0.69103218  0.81319690  1.0
  Be  Be25  1  0.24884543  0.24942022  0.25088992  1.0
  Be  Be26  1  0.75081000  0.75078343  0.74937138  1.0
  Cu  Cu27  1  0.54690226  0.31055117  0.95385189  1.0

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