TbPr4Sn3Br

高熵材料 HEA

MP-ID: mp-3295958 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

TbPr4Sn3Br

MP-ID

mp-3295958

Elements

Sites

Density

7.1522

g/cm³

Volume

537.99

Å³

Cell a

9.4899

Cell b

9.4899

Cell c

6.8978

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
25.83	3.4489	9.2	(0,0,0,2)
28.06	3.1802	3.2	(1,0,-1,2)
28.74	3.1063	8.6	(3,-1,-2,0)
31.59	2.8324	60.1	(3,-1,-2,1)
32.08	2.7898	100.0	(2,-1,-1,2)
32.69	2.7395	69.2	(3,0,-3,0)
33.93	2.6418	1.7	(2,0,-2,2)
37.92	2.3725	1.6	(4,-2,-2,0)
41.73	2.1643	10.5	(4,-3,-1,1)
41.73	2.1643	5.2	(4,-1,-3,1)
42.12	2.1451	1.0	(3,0,-3,2)
44.07	2.0546	1.3	(4,-4,0,0)
46.46	1.9547	24.9	(4,-2,-2,2)
49.31	1.8481	17.3	(3,-1,-2,3)
50.16	1.8187	3.5	(3,-5,2,1)
50.16	1.8187	7.0	(5,-2,-3,1)
50.92	1.7934	5.2	(5,-1,-4,0)
51.79	1.7652	6.3	(4,0,-4,2)
53.11	1.7245	10.6	(0,0,0,4)
55.94	1.6437	1.4	(5,0,-5,0)
56.88	1.6188	6.3	(4,-1,-3,3)
57.96	1.5912	4.8	(4,-5,1,2)
57.96	1.5912	9.6	(5,-1,-4,2)
58.34	1.5817	3.3	(6,-3,-3,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.09325

eV/atom

Energy/atom

-27.35322

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.3532

eV/atom

Volume/atom

29.89

Å³

c/a Ratio

0.7269

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9641

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.997%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6121

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnrq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295958

Reference Citation

The crystal structure and related material properties of TbPr4Sn3Br were obtained from the Materials Project database (MP-ID: mp-3295958, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TbPr4Sn3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.48994341
_cell_length_b   9.48994386
_cell_length_c   6.89783199
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000185
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbPr4Sn3Br
_chemical_formula_sum   'Tb2 Pr8 Sn6 Br2'
_cell_volume   537.98541492
_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
  Tb  Tb0  1  0.33333300  0.66666700  0.00000000  1.0
  Tb  Tb1  1  0.66666700  0.33333300  0.00000000  1.0
  Pr  Pr2  1  0.26979546  0.26979546  0.75053409  1.0
  Pr  Pr3  1  0.00000000  0.73020454  0.75053409  1.0
  Pr  Pr4  1  0.73020454  0.00000000  0.75053409  1.0
  Pr  Pr5  1  1.00000000  0.26979546  0.24946591  1.0
  Pr  Pr6  1  0.33333300  0.66666700  0.50000000  1.0
  Pr  Pr7  1  0.73020454  0.73020454  0.24946591  1.0
  Pr  Pr8  1  0.66666700  0.33333300  0.50000000  1.0
  Pr  Pr9  1  0.26979546  1.00000000  0.24946591  1.0
  Sn  Sn10  1  0.61021209  0.00000000  0.24115495  1.0
  Sn  Sn11  1  1.00000000  0.38978791  0.75884505  1.0
  Sn  Sn12  1  0.38978791  1.00000000  0.75884505  1.0
  Sn  Sn13  1  0.61021209  0.61021209  0.75884505  1.0
  Sn  Sn14  1  0.00000000  0.61021209  0.24115495  1.0
  Sn  Sn15  1  0.38978791  0.38978791  0.24115495  1.0
  Br  Br16  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br17  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link