LaNd4Pb3Se

高熵材料 HEA

MP-ID: mp-3296020 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaNd4Pb3Se

MP-ID

mp-3296020

Elements

Sites

Density

8.4234

g/cm³

Volume

558.45

Å³

Cell a

9.5520

Cell b

9.5520

Cell c

7.0685

α Angle

90.00

β Angle

90.00

γ Angle

120.01

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
10.70	8.2711	1.6	(1,0,-1,0)
21.49	4.1356	2.0	(2,0,-2,0)
22.47	3.9574	9.4	(2,-1,-1,1)
22.47	3.9568	4.8	(1,1,-2,1)
25.20	3.5342	31.9	(0,0,0,2)
27.44	3.2500	1.7	(1,0,-1,2)
28.55	3.1268	5.7	(3,-2,-1,0)
28.55	3.1265	5.6	(3,-1,-2,0)
28.55	3.1260	6.3	(2,1,-3,0)
31.28	2.8595	49.7	(3,-2,-1,1)
31.28	2.8593	48.0	(3,-1,-2,1)
31.29	2.8589	49.9	(2,1,-3,1)
31.49	2.8410	100.0	(2,-1,-1,2)
31.49	2.8408	50.3	(1,1,-2,2)
32.47	2.7576	29.8	(3,-3,0,0)
32.47	2.7570	57.2	(3,0,-3,0)
33.35	2.6870	3.7	(2,-2,0,2)
33.35	2.6868	7.4	(2,0,-2,2)
37.67	2.3880	1.0	(4,-2,-2,0)
38.44	2.3418	1.1	(3,-2,-1,2)
38.45	2.3415	1.3	(2,1,-3,2)
39.27	2.2945	1.6	(4,-3,-1,0)
39.27	2.2942	1.6	(4,-1,-3,0)
39.28	2.2939	1.4	(3,1,-4,0)

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Energy Properties

Formation Energy/atom

-1.13393

eV/atom

Energy/atom

-37.86546

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.8655

eV/atom

Volume/atom

31.03

Å³

c/a Ratio

0.7400

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9927

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.444

Element Family

Lanthanide

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.3939

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.635%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6260

smaller = more stable mixing

VEC

3.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.719

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnua

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296020

Reference Citation

The crystal structure and related material properties of LaNd4Pb3Se were obtained from the Materials Project database (MP-ID: mp-3296020, 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_LaNd4Pb3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.55203322
_cell_length_b   9.55203341
_cell_length_c   7.06847740
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01405740
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNd4Pb3Se
_chemical_formula_sum   'La2 Nd8 Pb6 Se2'
_cell_volume   558.45299715
_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
  La  La0  1  0.74924037  0.99999005  0.25000000  1.0
  La  La1  1  0.99999005  0.74924037  0.25000000  1.0
  Nd  Nd2  1  0.75034122  0.75034122  0.75000000  1.0
  Nd  Nd3  1  0.25061973  0.00084455  0.75000000  1.0
  Nd  Nd4  1  0.00084455  0.25061973  0.75000000  1.0
  Nd  Nd5  1  0.24918028  0.24918028  0.25000000  1.0
  Nd  Nd6  1  0.66600302  0.33326135  0.99883127  1.0
  Nd  Nd7  1  0.33326135  0.66600302  0.99883127  1.0
  Nd  Nd8  1  0.33326135  0.66600302  0.50116873  1.0
  Nd  Nd9  1  0.66600302  0.33326135  0.50116873  1.0
  Pb  Pb10  1  0.39492170  0.39492170  0.75000000  1.0
  Pb  Pb11  1  0.60539276  0.00026404  0.75000000  1.0
  Pb  Pb12  1  0.00026404  0.60539276  0.75000000  1.0
  Pb  Pb13  1  0.60146334  0.60146334  0.25000000  1.0
  Pb  Pb14  1  0.39515111  0.00227631  0.25000000  1.0
  Pb  Pb15  1  0.00227631  0.39515111  0.25000000  1.0
  Se  Se16  1  0.00089290  0.00089290  0.99796535  1.0
  Se  Se17  1  0.00089290  0.00089290  0.50203465  1.0

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