CrH9(BrN)3

高熵材料 HEA

MP-ID: mp-866468 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CrH9(BrN)3

MP-ID

mp-866468

Elements

Sites

Density

2.7481

g/cm³

Volume

414.28

Å³

Cell a

6.0357

Cell b

6.9331

Cell c

9.9756

α Angle

86.13

β Angle

86.48

γ Angle

85.04

Space Group

P-1

Point Group

-1

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
8.90	9.9373	1.5	(0,0,1)
12.84	6.8936	5.3	(0,1,0)
14.76	6.0036	3.9	(1,0,0)
15.18	5.8375	25.0	(0,1,1)
16.10	5.5054	27.0	(0,1,-1)
16.82	5.2708	21.1	(1,0,1)
17.68	5.0159	19.3	(1,0,-1)
17.85	4.9687	20.7	(0,0,2)
18.78	4.7250	20.2	(1,1,0)
20.10	4.4187	100.0	(1,1,1)
20.40	4.3526	21.0	(1,-1,0)
21.51	4.1304	2.5	(1,1,-1)
22.29	3.9886	1.5	(1,-1,1)
22.31	3.9853	83.3	(1,-1,-1)
22.70	3.9164	79.0	(0,1,-2)
23.88	3.7267	2.0	(1,0,-2)
24.85	3.5829	13.2	(1,1,2)
27.22	3.2759	1.3	(1,-1,2)
29.42	3.0355	20.4	(1,2,1)
29.76	3.0018	53.3	(2,0,0)
30.07	2.9715	57.8	(1,0,3)
30.63	2.9188	44.8	(0,2,2)
30.92	2.8919	42.5	(1,2,-1)
30.97	2.8879	2.0	(1,-2,0)

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Energy Properties

Formation Energy/atom

-0.63830

eV/atom

Energy/atom

-5.02175

eV/atom

Energy above Hull

0.0357

eV/atom

Uncorrected Energy

-4.9541

eV/atom

Volume/atom

12.95

Å³

c/a Ratio

1.6528

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.563

Element Family

Alkali-AlkEarth

Solute Fraction

0.438

Interstitial Fraction

0.188

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1247

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3505

J/mol·K

Ω Parameter

0.4562

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

68.950%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4335

smaller = more stable mixing

VEC

2.813

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.219

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8113

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadohbd aaadvuxb aaadzkkl aaaepxpz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866468

Reference Citation

The crystal structure and related material properties of CrH9(BrN)3 were obtained from the Materials Project database (MP-ID: mp-866468, 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_CrH9(BrN)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03567200
_cell_length_b   6.93311332
_cell_length_c   9.97561320
_cell_angle_alpha   86.13368347
_cell_angle_beta   86.47699175
_cell_angle_gamma   85.03809781
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrH9(BrN)3
_chemical_formula_sum   'Cr2 H18 Br6 N6'
_cell_volume   414.27856908
_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
  Cr  Cr0  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.00000000  0.50000000  0.50000000  1.0
  H  H2  1  0.75742500  0.14972600  0.17272800  1.0
  H  H3  1  0.24257500  0.85027400  0.82727200  1.0
  H  H4  1  0.10265500  0.13090000  0.59452300  1.0
  H  H5  1  0.89734500  0.86910000  0.40547700  1.0
  H  H6  1  0.25078900  0.63172000  0.28525300  1.0
  H  H7  1  0.74921100  0.36828000  0.71474700  1.0
  H  H8  1  0.09404400  0.47188900  0.23272400  1.0
  H  H9  1  0.90595600  0.52811100  0.76727600  1.0
  H  H10  1  0.32121300  0.39699100  0.30860000  1.0
  H  H11  1  0.67878700  0.60300900  0.69140000  1.0
  H  H12  1  0.24960100  0.27211200  0.67341100  1.0
  H  H13  1  0.75039900  0.72788800  0.32658900  1.0
  H  H14  1  0.89237400  0.15942700  0.02417100  1.0
  H  H15  1  0.10762600  0.84057300  0.97582900  1.0
  H  H16  1  0.68295800  0.31742500  0.05744800  1.0
  H  H17  1  0.31704200  0.68257500  0.94255200  1.0
  H  H18  1  0.33189000  0.21008100  0.52160600  1.0
  H  H19  1  0.66811000  0.78991900  0.47839400  1.0
  Br  Br20  1  0.70388100  0.00470300  0.77256600  1.0
  Br  Br21  1  0.29611900  0.99529700  0.22743400  1.0
  Br  Br22  1  0.26579400  0.30631400  0.92916200  1.0
  Br  Br23  1  0.73420600  0.69368600  0.07083800  1.0
  Br  Br24  1  0.26172000  0.71518800  0.58621000  1.0
  Br  Br25  1  0.73828000  0.28481200  0.41379000  1.0
  N  N26  1  0.18711000  0.49969300  0.31048900  1.0
  N  N27  1  0.81289000  0.50030700  0.68951100  1.0
  N  N28  1  0.19242400  0.25100500  0.58049300  1.0
  N  N29  1  0.80757600  0.74899500  0.41950700  1.0
  N  N30  1  0.73534000  0.17346400  0.07112500  1.0
  N  N31  1  0.26466000  0.82653600  0.92887500  1.0

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