La3Pr7(Bi3C)2

高熵材料 HEA

MP-ID: mp-3296063 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

La3Pr7(Bi3C)2

MP-ID

mp-3296063

Elements

Sites

Density

8.2608

g/cm³

Volume

538.92

Å³

Cell a

9.5554

Cell b

9.5554

Cell c

6.8154

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.69	8.2752	2.3	(1,0,-1,0)
21.48	4.1376	1.9	(2,0,-2,0)
22.73	3.9122	16.5	(2,-1,-1,1)
26.15	3.4077	21.8	(0,0,0,2)
28.32	3.1510	8.3	(1,0,-1,2)
28.54	3.1278	24.4	(3,-1,-2,0)
31.47	2.8427	100.0	(3,-1,-2,1)
32.27	2.7743	54.1	(2,-1,-1,2)
32.46	2.7584	22.6	(3,0,-3,0)
34.08	2.6304	16.3	(2,0,-2,2)
39.09	2.3043	1.5	(3,-1,-2,2)
39.25	2.2951	12.1	(4,-1,-3,0)
39.99	2.2544	19.8	(4,-2,-2,1)
41.52	2.1751	13.3	(4,-1,-3,1)
44.14	2.0517	3.2	(2,-1,-1,3)
46.42	1.9561	4.0	(2,2,-4,2)
46.42	1.9561	8.0	(4,-2,-2,2)
47.78	1.9036	1.4	(4,-1,-3,2)
49.59	1.8381	28.5	(3,-1,-2,3)
50.54	1.8058	6.7	(5,-1,-4,0)
51.69	1.7684	2.5	(4,0,-4,2)
51.69	1.7684	1.2	(4,-4,0,2)
53.80	1.7039	9.9	(0,0,0,4)
55.40	1.6585	9.0	(5,-2,-3,2)

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Energy Properties

Formation Energy/atom

-0.91959

eV/atom

Energy/atom

-37.91794

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.9179

eV/atom

Volume/atom

29.94

Å³

c/a Ratio

0.7133

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0426

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.389

Element Family

Lanthanide

Solute Fraction

0.611

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2763

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6108

J/mol·K

Ω Parameter

0.9340

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.587%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5350

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.484

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnvr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296063

Reference Citation

The crystal structure and related material properties of La3Pr7(Bi3C)2 were obtained from the Materials Project database (MP-ID: mp-3296063, 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_La3Pr7(Bi3C)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.55542582
_cell_length_b   9.55542597
_cell_length_c   6.81538201
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999601
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Pr7(Bi3C)2
_chemical_formula_sum   'La3 Pr7 Bi6 C2'
_cell_volume   538.91584207
_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  0.78735035  0.78735035  0.75000000  1.0
  La  La1  1  0.21264965  0.00000000  0.75000000  1.0
  La  La2  1  0.00000000  0.21264965  0.75000000  1.0
  Pr  Pr3  1  0.66666700  0.33333300  0.00024294  1.0
  Pr  Pr4  1  0.33333300  0.66666700  0.00024294  1.0
  Pr  Pr5  1  0.33333300  0.66666700  0.49975706  1.0
  Pr  Pr6  1  0.66666700  0.33333300  0.49975706  1.0
  Pr  Pr7  1  0.21178374  0.21178374  0.25000000  1.0
  Pr  Pr8  1  0.78821626  1.00000000  0.25000000  1.0
  Pr  Pr9  1  1.00000000  0.78821626  0.25000000  1.0
  Bi  Bi10  1  0.40283062  0.40283062  0.75000000  1.0
  Bi  Bi11  1  0.59716938  1.00000000  0.75000000  1.0
  Bi  Bi12  1  1.00000000  0.59716938  0.75000000  1.0
  Bi  Bi13  1  0.59913322  0.59913322  0.25000000  1.0
  Bi  Bi14  1  0.40086678  0.00000000  0.25000000  1.0
  Bi  Bi15  1  0.00000000  0.40086678  0.25000000  1.0
  C  C16  1  0.00000000  0.00000000  0.99991668  1.0
  C  C17  1  0.00000000  0.00000000  0.50008332  1.0

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