La2Pr8C4Br15

高熵材料 HEA

MP-ID: mp-3295328 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

La2Pr8C4Br15

MP-ID

mp-3295328

Elements

Sites

Density

4.9352

g/cm³

Volume

892.21

Å³

Cell a

9.2661

Cell b

10.2429

Cell c

11.1920

α Angle

70.17

β Angle

66.18

γ Angle

71.07

Space Group

P-1

Point Group

-1

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
8.90	9.9378	23.5	(0,0,1)
9.40	9.4044	3.2	(0,1,0)
10.69	8.2735	24.2	(1,0,0)
11.29	7.8368	8.8	(0,1,1)
11.44	7.7376	24.8	(1,0,1)
11.63	7.6108	3.9	(1,1,1)
12.62	7.0152	5.6	(1,1,0)
14.44	6.1335	5.9	(0,1,-1)
15.73	5.6333	4.2	(1,-1,0)
16.04	5.5244	3.2	(1,0,-1)
16.46	5.3870	6.4	(1,1,2)
17.46	5.0797	1.5	(1,-1,1)
17.52	5.0606	2.6	(1,0,2)
17.85	4.9689	2.1	(0,0,2)
18.07	4.9082	1.1	(0,1,2)
18.53	4.7877	3.1	(1,1,-1)
18.72	4.7394	5.6	(1,-1,-1)
18.84	4.7112	2.3	(0,2,1)
19.34	4.5901	1.8	(2,1,1)
19.58	4.5340	2.3	(1,2,0)
20.35	4.3650	1.7	(1,2,2)
20.35	4.3644	3.6	(2,0,1)
21.14	4.2024	4.7	(2,1,2)
22.15	4.0126	5.5	(0,1,-2)

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Energy Properties

Formation Energy/atom

-1.76909

eV/atom

Energy/atom

-20.16196

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1620

eV/atom

Volume/atom

30.77

Å³

c/a Ratio

1.2079

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3762

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.517

Element Family

Metalloid-Nonmetal

Solute Fraction

0.483

Interstitial Fraction

0.138

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1539

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5937

J/mol·K

Ω Parameter

3.1042

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.801%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8426

smaller = more stable mixing

VEC

4.172

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.339

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8324

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmtk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295328

Reference Citation

The crystal structure and related material properties of La2Pr8C4Br15 were obtained from the Materials Project database (MP-ID: mp-3295328, 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_La2Pr8C4Br15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26606001
_cell_length_b   10.24287095
_cell_length_c   11.19198549
_cell_angle_alpha   70.16987456
_cell_angle_beta   66.18058059
_cell_angle_gamma   71.07340141
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Pr8C4Br15
_chemical_formula_sum   'La2 Pr8 C4 Br15'
_cell_volume   892.21419353
_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  0.33809726  0.75311346  0.82858915  1.0
  La  La1  1  0.66190274  0.24688654  0.17141085  1.0
  Pr  Pr2  1  0.16940806  0.42999685  0.04559140  1.0
  Pr  Pr3  1  0.83059194  0.57000315  0.95440860  1.0
  Pr  Pr4  1  0.07844161  0.18101175  0.88804491  1.0
  Pr  Pr5  1  0.92155839  0.81898825  0.11195509  1.0
  Pr  Pr6  1  0.24480187  0.54102600  0.64391962  1.0
  Pr  Pr7  1  0.75519813  0.45897400  0.35608038  1.0
  Pr  Pr8  1  0.02734734  0.10348310  0.26503735  1.0
  Pr  Pr9  1  0.97265266  0.89651690  0.73496265  1.0
  C  C10  1  0.87870584  0.35848796  0.17237091  1.0
  C  C11  1  0.12129416  0.64151204  0.82762909  1.0
  C  C12  1  0.95362881  0.29542985  0.06271781  1.0
  C  C13  1  0.04637119  0.70457015  0.93728219  1.0
  Br  Br14  1  0.50000000  0.50000000  0.00000000  1.0
  Br  Br15  1  0.13043877  0.81482039  0.46794979  1.0
  Br  Br16  1  0.86956123  0.18517961  0.53205021  1.0
  Br  Br17  1  0.25464358  0.03219603  0.64387587  1.0
  Br  Br18  1  0.74535642  0.96780397  0.35612413  1.0
  Br  Br19  1  0.33456364  0.16722254  0.21982152  1.0
  Br  Br20  1  0.66543636  0.83277746  0.78017848  1.0
  Br  Br21  1  0.45177299  0.36881854  0.41640152  1.0
  Br  Br22  1  0.54822701  0.63118146  0.58359848  1.0
  Br  Br23  1  0.94549928  0.44337295  0.70387239  1.0
  Br  Br24  1  0.05450072  0.55662705  0.29612761  1.0
  Br  Br25  1  0.23198223  0.90902276  0.06235163  1.0
  Br  Br26  1  0.76801777  0.09097724  0.93764837  1.0
  Br  Br27  1  0.38609406  0.27307298  0.81693341  1.0
  Br  Br28  1  0.61390594  0.72692702  0.18306659  1.0

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