TbBeOs2C

高熵材料 HEA

MP-ID: mp-3250795 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbBeOs2C

MP-ID

mp-3250795

Elements

Sites

Density

13.0725

g/cm³

Volume

142.37

Å³

Cell a

5.6057

Cell b

5.6057

Cell c

7.0475

α Angle

90.00

β Angle

90.00

γ Angle

139.99

Space Group

Cmcm

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
16.83	5.2675	13.5	(1,-1,0)
21.06	4.2192	1.6	(1,-1,1)
24.70	3.6038	1.0	(1,0,0)
25.27	3.5238	11.0	(0,0,2)
27.80	3.2086	28.9	(1,0,1)
27.80	3.2086	28.9	(0,1,1)
30.52	2.9288	73.4	(1,-1,2)
34.63	2.5900	70.0	(2,-1,0)
34.63	2.5900	70.0	(1,-2,0)
35.63	2.5195	100.0	(1,0,2)
36.42	2.4671	43.3	(2,-2,1)
36.98	2.4310	5.3	(2,-1,1)
36.98	2.4310	5.3	(1,-2,1)
42.12	2.1455	47.1	(1,-1,3)
42.87	2.1096	7.4	(2,-2,2)
43.36	2.0869	8.8	(2,-1,2)
43.36	2.0869	8.8	(1,-2,2)
46.12	1.9680	20.6	(1,0,3)
46.12	1.9680	20.6	(0,1,3)
47.41	1.9176	41.1	(1,1,0)
49.35	1.8467	7.8	(3,-2,0)
49.35	1.8467	7.8	(2,-3,0)
51.90	1.7619	4.4	(0,0,4)
52.09	1.7558	12.0	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.43797

eV/atom

Energy/atom

-30.73439

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.7344

eV/atom

Volume/atom

14.24

Å³

c/a Ratio

1.2572

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.9632

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.327%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5193

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.332

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcywp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250795

Reference Citation

The crystal structure and related material properties of TbBeOs2C were obtained from the Materials Project database (MP-ID: mp-3250795, 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_TbBeOs2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60570816
_cell_length_b   5.60570675
_cell_length_c   7.04749038
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   139.99315411
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbBeOs2C
_chemical_formula_sum   'Tb2 Be2 Os4 C2'
_cell_volume   142.37203118
_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  0.54411265  0.45588735  0.25000000  1.0
  Tb  Tb1  1  0.45588735  0.54411265  0.75000000  1.0
  Be  Be2  1  0.26895377  0.73104623  0.25000000  1.0
  Be  Be3  1  0.73104623  0.26895377  0.75000000  1.0
  Os  Os4  1  0.82358217  0.17641783  0.05898478  1.0
  Os  Os5  1  0.17641783  0.82358217  0.94101522  1.0
  Os  Os6  1  0.17641783  0.82358217  0.55898478  1.0
  Os  Os7  1  0.82358217  0.17641783  0.44101522  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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