LaPr9C4Br15

高熵材料 HEA

MP-ID: mp-3296165 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LaPr9C4Br15

MP-ID

mp-3296165

Elements

Sites

Density

4.9676

g/cm³

Volume

887.05

Å³

Cell a

9.2410

Cell b

10.2310

Cell c

11.1724

α Angle

70.26

β Angle

66.20

γ Angle

70.90

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
8.91	9.9288	24.0	(0,0,1)
9.42	9.3904	3.2	(0,1,0)
10.73	8.2448	23.1	(1,0,0)
11.33	7.8131	9.0	(0,1,1)
11.47	7.7141	24.8	(1,0,1)
11.65	7.5992	3.6	(1,1,1)
12.62	7.0141	6.1	(1,1,0)
14.44	6.1328	6.1	(0,1,-1)
15.80	5.6098	3.9	(1,-1,0)
16.08	5.5128	3.4	(1,0,-1)
16.49	5.3764	6.3	(1,1,2)
17.51	5.0654	1.5	(1,-1,1)
17.56	5.0516	2.3	(1,0,2)
17.87	4.9644	2.2	(0,0,2)
18.12	4.8964	1.2	(0,1,2)
18.53	4.7878	3.0	(1,1,-1)
18.80	4.7210	5.6	(1,-1,-1)
18.89	4.6984	2.3	(0,2,1)
19.38	4.5800	1.7	(2,1,1)
19.57	4.5351	2.3	(1,2,0)
20.38	4.3567	1.8	(1,2,2)
20.42	4.3484	3.8	(2,0,1)
21.19	4.1922	4.9	(2,1,2)
22.16	4.0121	5.5	(0,1,-2)

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Energy Properties

Formation Energy/atom

-1.75927

eV/atom

Energy/atom

-20.14039

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-20.1404

eV/atom

Volume/atom

30.59

Å³

c/a Ratio

1.2090

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4062

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000460

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

1.0935

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0911

J/mol·K

Ω Parameter

5.8860

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.519%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8412

smaller = more stable mixing

VEC

4.172

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.669

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7888

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnzp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296165

Reference Citation

The crystal structure and related material properties of LaPr9C4Br15 were obtained from the Materials Project database (MP-ID: mp-3296165, 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_LaPr9C4Br15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.24102883
_cell_length_b   10.23096217
_cell_length_c   11.17241832
_cell_angle_alpha   70.26217190
_cell_angle_beta   66.19898940
_cell_angle_gamma   70.90367846
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPr9C4Br15
_chemical_formula_sum   'La1 Pr9 C4 Br15'
_cell_volume   887.05253398
_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  0.33840006  0.75206619  0.82959154  1.0
  Pr  Pr1  1  0.66579850  0.24790445  0.16985801  1.0
  Pr  Pr2  1  0.17004370  0.42943910  0.04584939  1.0
  Pr  Pr3  1  0.82981488  0.56982594  0.95467324  1.0
  Pr  Pr4  1  0.07837219  0.18016199  0.88754636  1.0
  Pr  Pr5  1  0.92020231  0.81984756  0.11253629  1.0
  Pr  Pr6  1  0.24517377  0.54035459  0.64358271  1.0
  Pr  Pr7  1  0.75334944  0.45889259  0.35632351  1.0
  Pr  Pr8  1  0.02800436  0.10341782  0.26546845  1.0
  Pr  Pr9  1  0.97223483  0.89677756  0.73561577  1.0
  C  C10  1  0.88007685  0.35866322  0.17188949  1.0
  C  C11  1  0.12136626  0.64122570  0.82780724  1.0
  C  C12  1  0.95568466  0.29527125  0.06214501  1.0
  C  C13  1  0.04590621  0.70449146  0.93786811  1.0
  Br  Br14  1  0.50115414  0.49788978  0.00105030  1.0
  Br  Br15  1  0.12993761  0.81441072  0.46822228  1.0
  Br  Br16  1  0.86878377  0.18572580  0.53295321  1.0
  Br  Br17  1  0.25633329  0.03071957  0.64311170  1.0
  Br  Br18  1  0.74313342  0.97176413  0.35530837  1.0
  Br  Br19  1  0.33649505  0.16702119  0.22000402  1.0
  Br  Br20  1  0.66449527  0.83386015  0.77978997  1.0
  Br  Br21  1  0.45121162  0.36895061  0.41348671  1.0
  Br  Br22  1  0.54876282  0.63105530  0.58345289  1.0
  Br  Br23  1  0.94498226  0.44325819  0.70369463  1.0
  Br  Br24  1  0.05299133  0.55695683  0.29682120  1.0
  Br  Br25  1  0.23182178  0.90853524  0.06285427  1.0
  Br  Br26  1  0.76599055  0.09238886  0.93914408  1.0
  Br  Br27  1  0.38706557  0.27163083  0.81607557  1.0
  Br  Br28  1  0.61241251  0.72749438  0.18327470  1.0

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