TmCrB6W

高熵材料 HEA

MP-ID: mp-3293757 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

TmCrB6W

MP-ID

mp-3293757

Elements

Sites

Density

9.5003

g/cm³

Volume

328.35

Å³

Cell a

3.3264

Cell b

8.8531

Cell c

11.1496

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

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
12.77	6.9333	15.9	(0,1,1)
15.90	5.5748	3.0	(0,0,2)
18.81	4.7174	4.6	(0,1,2)
20.06	4.4266	1.0	(0,2,0)
21.60	4.1142	25.0	(0,2,1)
25.70	3.4666	3.0	(0,2,2)
26.00	3.4268	13.2	(0,1,3)
26.80	3.3264	100.0	(1,0,0)
29.79	2.9991	4.3	(1,1,1)
31.31	2.8566	1.9	(1,0,2)
31.36	2.8528	50.6	(0,3,1)
31.43	2.8463	50.5	(0,2,3)
32.11	2.7874	35.9	(0,0,4)
32.95	2.7185	3.8	(1,1,2)
33.71	2.6587	23.4	(0,1,4)
34.38	2.6082	31.3	(0,3,2)
34.68	2.5867	18.7	(1,2,1)
37.47	2.4002	2.8	(1,2,2)
37.69	2.3868	11.6	(1,1,3)
38.15	2.3587	4.1	(0,2,4)
38.97	2.3111	7.9	(0,3,3)
41.60	2.1709	1.8	(0,4,1)
41.71	2.1655	57.2	(1,3,1)
41.77	2.1627	57.2	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.57712

eV/atom

Energy/atom

-16.75937

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7594

eV/atom

Volume/atom

9.12

Å³

c/a Ratio

3.3518

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.6971

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

0.7170

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.951%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2964

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.148

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkkz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293757

Reference Citation

The crystal structure and related material properties of TmCrB6W were obtained from the Materials Project database (MP-ID: mp-3293757, 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_TmCrB6W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32642153
_cell_length_b   8.85313646
_cell_length_c   11.14962553
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmCrB6W
_chemical_formula_sum   'Tm4 Cr4 B24 W4'
_cell_volume   328.34826340
_cell_formula_units_Z   4
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
  Tm  Tm0  1  0.00000000  0.82243175  0.08558727  1.0
  Tm  Tm1  1  0.00000000  0.17756825  0.91441273  1.0
  Tm  Tm2  1  0.00000000  0.32243175  0.41441273  1.0
  Tm  Tm3  1  0.00000000  0.67756825  0.58558727  1.0
  Cr  Cr4  1  0.00000000  0.14465709  0.18415688  1.0
  Cr  Cr5  1  0.00000000  0.85534291  0.81584312  1.0
  Cr  Cr6  1  0.00000000  0.64465709  0.31584312  1.0
  Cr  Cr7  1  0.00000000  0.35534291  0.68415688  1.0
  B  B8  1  0.50000000  0.05464498  0.06679295  1.0
  B  B9  1  0.50000000  0.94535502  0.93320705  1.0
  B  B10  1  0.50000000  0.55464498  0.43320705  1.0
  B  B11  1  0.50000000  0.44535502  0.56679295  1.0
  B  B12  1  0.50000000  0.25538990  0.08146088  1.0
  B  B13  1  0.50000000  0.74461010  0.91853912  1.0
  B  B14  1  0.50000000  0.75538990  0.41853912  1.0
  B  B15  1  0.50000000  0.24461010  0.58146088  1.0
  B  B16  1  0.50000000  0.29930217  0.23684665  1.0
  B  B17  1  0.50000000  0.70069783  0.76315335  1.0
  B  B18  1  0.50000000  0.79930217  0.26315335  1.0
  B  B19  1  0.50000000  0.20069783  0.73684665  1.0
  B  B20  1  0.50000000  0.13046996  0.31930121  1.0
  B  B21  1  0.50000000  0.86953004  0.68069879  1.0
  B  B22  1  0.50000000  0.63046996  0.18069879  1.0
  B  B23  1  0.50000000  0.36953004  0.81930121  1.0
  B  B24  1  0.50000000  0.48163118  0.28625580  1.0
  B  B25  1  0.50000000  0.51836882  0.71374420  1.0
  B  B26  1  0.50000000  0.98163118  0.21374420  1.0
  B  B27  1  0.50000000  0.01836882  0.78625580  1.0
  B  B28  1  0.50000000  0.09986427  0.47394870  1.0
  B  B29  1  0.50000000  0.90013573  0.52605130  1.0
  B  B30  1  0.50000000  0.59986427  0.02605130  1.0
  B  B31  1  0.50000000  0.40013573  0.97394870  1.0
  W  W32  1  0.00000000  0.44567824  0.12686798  1.0
  W  W33  1  0.00000000  0.55432176  0.87313202  1.0
  W  W34  1  0.00000000  0.94567824  0.37313202  1.0
  W  W35  1  0.00000000  0.05432176  0.62686798  1.0

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